3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile

C8H8F3N3 — CID 19616525

IUPAC3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile
SMILESCC(CC#N)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N3/c1-6(2-4-12)14-5-3-7(13-14)8(9,10)11/h3,5-6H,2H2,1H3
InChIKeyIFMKIPVORIETSY-UHFFFAOYSA-N
MW203.17 g/mol
LogP2.38
Rot. Bonds2

About 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile

3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile (PubChem CID 19616525) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile
PubChem CID19616525
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile
SMILESCC(CC#N)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N3/c1-6(2-4-12)14-5-3-7(13-14)8(9,10)11/h3,5-6H,2H2,1H3
InChIKeyIFMKIPVORIETSY-UHFFFAOYSA-N
XLogP2.38
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile 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-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile (CID 19616525) is 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile is CC(CC#N)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile?
The InChIKey is IFMKIPVORIETSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3/c1-6(2-4-12)14-5-3-7(13-14)8(9,10)11/h3,5-6H,2H2,1H3.
What are the key properties of 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile?
3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile has a molecular weight of 203.17 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 19616525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).