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1H-Pyrazole-4-carboxamide, 1,3-diphenyl-N,N-dipropyl-5-methyl-
125103-46-0 | DTXSID10154644

Searched by CAS-RN: Found 1 result for '125103-46-0'.

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Intrinsic Properties

Molecular Formula: C23H27N3O

Average Mass: 361.489 g/mol

Monoisotopic Mass: 361.215413 g/mol

Structural Identifiers

IUPAC Name: 5-Methyl-1,3-diphenyl-N,N-dipropyl-1H-pyrazole-4-carboxamide

SMILES: CCCN(CCC)C(=O)C1=C(C)N(N=C1C1=CC=CC=C1)C1=CC=CC=C1

InChI String: InChI=1S/C23H27N3O/c1-4-16-25(17-5-2)23(27)21-18(3)26(20-14-10-7-11-15-20)24-22(21)19-12-8-6-9-13-19/h6-15H,4-5,16-17H2,1-3H3

InChIKey: MYQMRAYZGYAGHU-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10154644 (accessed June 23, 2018), 1H-Pyrazole-4-carboxamide, 1,3-diphenyl-N,N-dipropyl-5-methyl-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.62 (5)

-

4.96

-

2.84 to 5.25

-

Water Solubility

-

2.35e-04 (4)

-

1.98e-06

-

1.20e-07 to 9.37e-04

mol/L

Density

-

1.09 (2)

-

1.09

-

1.07 to 1.12

g/cm^3

Flash Point

-

281 (2)

-

281

-

278 to 284

°C

Melting Point

-

155 (4)

-

137

-

122 to 222

°C

Boiling Point

-

431 (5)

-

445

-

306 to 546

°C

Surface Tension

-

39.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.46e-05 (4)

-

9.04e-09

-

5.36e-12 to 5.84e-05

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

9.47e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

112 (1)

- - - -

cm^3

Molar Volume

-

338 (1)

- - - -

cm^3

Polarizability

-

44.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.62 (5)

4.96

2.84 to 5.25

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.83

Not Available

Not Available

NICEATM

2.84

Not Available

Available

ACD/Labs Consensus

5.25

Not Available

Not Available

ACD/Labs

5.20

Not Available

Not Available

OPERA

4.96

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.35e-04 (4)

1.98e-06

1.20e-07 to 9.37e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.09e-06 mol/L

Not Available

Not Available

NICEATM

9.37e-04 mol/L

Not Available

Available

OPERA

1.20e-07 mol/L

OPERA Model Report

Available

TEST

2.88e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.07 to 1.12

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

281 (2)

281

278 to 284

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

284 °C

Not Available

Not Available

TEST

278 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

155 (4)

137

122 to 222

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

222 °C

Not Available

Not Available

NICEATM

122 °C

Not Available

Available

OPERA

140 °C

OPERA Model Report

Available

TEST

134 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

431 (5)

445

306 to 546

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

521 °C

Not Available

Not Available

NICEATM

306 °C

Not Available

Available

ACD/Labs

546 °C

Not Available

Not Available

TEST

445 °C

TEST Report

Not Available

OPERA

335 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.46e-05 (4)

9.04e-09

5.36e-12 to 5.84e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.84e-05 mmHg

Not Available

Available

ACD/Labs

5.36e-12 mmHg

Not Available

Not Available

TEST

1.00e-08 mmHg

TEST Report

Not Available

OPERA

8.06e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.47e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.47e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

112 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

338 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

338 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

44.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3490 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.10 (1)

- - - -

days

Bioconcentration Factor

-

149 (3)

-

128

-

98.6 to 222

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3490 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3490 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.10 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

149 (3)

128

98.6 to 222

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

128

Not Available

Available

TEST

98.6

TEST Report

Not Available

OPERA

222

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Pyrazole-4-carboxamide, 1,3-diphenyl-N,N-dipropyl-5-methyl-
5-Methyl-1,3-diphenyl-N,N-dipropyl-1H-pyrazole-4-carboxamide
1H-Pyrazole-4-carboxamide, 5-methyl-1,3-diphenyl-N,N-dipropyl-
125103-46-0 Active CAS-RN
BRN 4204501
1,3-Diphenyl-N,N-dipropyl-5-methyl-1H-pyrazole-4-carboxamide
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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