3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile

C15H12F3N3O — CID 172990967

IUPAC3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)cc(-c2cnn(CC3CC3)c2)c1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)22-14-4-11(6-19)3-12(5-14)13-7-20-21(9-13)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2
InChIKeyCQAMFFMZHVFHCT-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.73
Rot. Bonds4

About 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile

3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile (PubChem CID 172990967) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
PubChem CID172990967
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)cc(-c2cnn(CC3CC3)c2)c1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)22-14-4-11(6-19)3-12(5-14)13-7-20-21(9-13)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2
InChIKeyCQAMFFMZHVFHCT-UHFFFAOYSA-N
XLogP3.73
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990985
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-fluorobenzonitrile
CID 172990845
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938
3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172990879
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde
CID 172994007
2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
CID 172915485
3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile
CID 170765694
2,6-dichloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]pyridine
CID 163201424
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172989985
2-[4-[2-(cyclopropylmethoxy)-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethanamine
CID 171115544

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile (CID 172990967) is 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile is N#Cc1cc(OC(F)(F)F)cc(-c2cnn(CC3CC3)c2)c1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile?
The InChIKey is CQAMFFMZHVFHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)22-14-4-11(6-19)3-12(5-14)13-7-20-21(9-13)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2.
What are the key properties of 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile?
3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile has a molecular weight of 307.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172990967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).