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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).