1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile

C16H14F3N5 — CID 174163143

IUPAC1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile
SMILESCC(CNc1ccc(C#N)c(C(F)(F)F)c1)Cn1cc(C#N)cn1
InChIInChI=1S/C16H14F3N5/c1-11(9-24-10-12(5-20)8-23-24)7-22-14-3-2-13(6-21)15(4-14)16(17,18)19/h2-4,8,10-11,22H,7,9H2,1H3
InChIKeyVZSFYQBEEKQJQH-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.39
Rot. Bonds5

About 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile

1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile (PubChem CID 174163143) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile
PubChem CID174163143
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile
SMILESCC(CNc1ccc(C#N)c(C(F)(F)F)c1)Cn1cc(C#N)cn1
InChIInChI=1S/C16H14F3N5/c1-11(9-24-10-12(5-20)8-23-24)7-22-14-3-2-13(6-21)15(4-14)16(17,18)19/h2-4,8,10-11,22H,7,9H2,1H3
InChIKeyVZSFYQBEEKQJQH-UHFFFAOYSA-N
XLogP3.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055
4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 61461152
4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile
CID 104577255
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 65484543
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 167284258
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile (CID 174163143) is 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile is CC(CNc1ccc(C#N)c(C(F)(F)F)c1)Cn1cc(C#N)cn1.
What is the InChIKey of 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile?
The InChIKey is VZSFYQBEEKQJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5/c1-11(9-24-10-12(5-20)8-23-24)7-22-14-3-2-13(6-21)15(4-14)16(17,18)19/h2-4,8,10-11,22H,7,9H2,1H3.
What are the key properties of 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile?
1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile has a molecular weight of 333.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 174163143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).