2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile

C15H12F3N3 — CID 172915485

IUPAC2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1-c1cnn(CC2CC2)c1
InChIInChI=1S/C15H12F3N3/c16-15(17,18)13-4-3-11(6-19)14(5-13)12-7-20-21(9-12)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2
InChIKeyJDBNMDDJSNVOMB-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.85
Rot. Bonds3

About 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile

2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile (PubChem CID 172915485) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
PubChem CID172915485
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1-c1cnn(CC2CC2)c1
InChIInChI=1S/C15H12F3N3/c16-15(17,18)13-4-3-11(6-19)14(5-13)12-7-20-21(9-12)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2
InChIKeyJDBNMDDJSNVOMB-UHFFFAOYSA-N
XLogP3.85
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172915492
2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile
CID 172915473
1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole
CID 172909545
3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990967
5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 171663204
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860
3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 170855202
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990985
4-methyl-2-(1-propylpyrazol-4-yl)benzonitrile
CID 172915447
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile (CID 172915485) is 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1-c1cnn(CC2CC2)c1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is JDBNMDDJSNVOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c16-15(17,18)13-4-3-11(6-19)14(5-13)12-7-20-21(9-12)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2.
What are the key properties of 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile?
2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 291.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172915485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).