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Pyrazole, 4-(isopropylamino)-1-phenyl-
17551-16-5 | DTXSID30169992

Searched by CAS-RN: Found 1 result for '17551-16-5'.

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Intrinsic Properties

Molecular Formula: C12H15N3

Average Mass: 201.273 g/mol

Monoisotopic Mass: 201.126597 g/mol

Structural Identifiers

IUPAC Name: 1-Phenyl-N-(propan-2-yl)-1H-pyrazol-4-amine

SMILES: CC(C)NC1=CN(N=C1)C1=CC=CC=C1

InChI String: InChI=1S/C12H15N3/c1-10(2)14-11-8-13-15(9-11)12-6-4-3-5-7-12/h3-10,14H,1-2H3

InChIKey: QXRKOFHNVZENKS-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/DTXSID30169992 (accessed April 25, 2018), Pyrazole, 4-(isopropylamino)-1-phenyl-

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

-

2.48 (5)

-

2.36

-

2.27 to 2.81

-

Water Solubility

-

3.24e-02 (4)

-

2.86e-03

-

3.48e-04 to 1.24e-01

mol/L

Density

-

1.09 (2)

-

1.09

-

1.08 to 1.10

g/cm^3

Flash Point

-

152 (2)

-

152

-

145 to 158

°C

Melting Point

-

90.5 (4)

-

84.2

-

65.2 to 128

°C

Boiling Point

-

325 (5)

-

322

-

312 to 339

°C

Surface Tension

-

38.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.57e-05 (4)

-

7.67e-07

-

3.25e-07 to 1.01e-04

mmHg

LogKoa: Octanol-Air

-

8.83 (1)

- - - - -

Henry's Law

-

6.58e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

62.4 (1)

- - - -

cm^3

Molar Volume

-

187 (1)

- - - -

cm^3

Polarizability

-

24.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.48 (5)

2.36

2.27 to 2.81

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.36

Not Available

Not Available

NICEATM

2.35

Not Available

Available

ACD/Labs Consensus

2.63

Not Available

Not Available

ACD/Labs

2.81

Not Available

Not Available

OPERA

2.27

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.24e-02 (4)

2.86e-03

3.48e-04 to 1.24e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.06e-03 mol/L

Not Available

Not Available

NICEATM

1.24e-01 mol/L

Not Available

Available

OPERA

3.67e-03 mol/L

OPERA Model Report

Available

TEST

3.48e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.08 to 1.10

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.08 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

152 (2)

152

145 to 158

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 °C

Not Available

Not Available

TEST

145 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

90.5 (4)

84.2

65.2 to 128

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

98.7 °C

Not Available

Not Available

NICEATM

69.8 °C

Not Available

Available

OPERA

128 °C

OPERA Model Report

Available

TEST

65.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

325 (5)

322

312 to 339

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

322 °C

Not Available

Not Available

NICEATM

314 °C

Not Available

Available

ACD/Labs

338 °C

Not Available

Not Available

OPERA

339 °C

OPERA Model Report

Available

TEST

312 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.57e-05 (4)

7.67e-07

3.25e-07 to 1.01e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.08e-06 mmHg

Not Available

Available

ACD/Labs

1.01e-04 mmHg

Not Available

Not Available

OPERA

3.25e-07 mmHg

OPERA Model Report

Available

TEST

4.50e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.83 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.83

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.58e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.58e-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

62.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

187 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

316 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.22e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.60e-01 (1)

- - - -

days

Bioconcentration Factor

-

344 (3)

-

31.3

-

11.4 to 991

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

316 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

316 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.22e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.22e-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

5.60e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.60e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

344 (3)

31.3

11.4 to 991

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

991

Not Available

Available

OPERA

11.4

OPERA Model Report

Available

TEST

31.3

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pyrazole, 4-(isopropylamino)-1-phenyl-
1-Phenyl-N-(propan-2-yl)-1H-pyrazol-4-amine
1H-Pyrazol-4-amine, N-(1-methylethyl)-1-phenyl-
17551-16-5 Active CAS-RN
BRN 0880990
4-(Isopropylamino)-1-phenylpyrazole
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National Health and Nutrition Examination Survey (NHANES) Inferences

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Exposure Predictions

There is no exposure data available.

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Executive Summary

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