2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

C19H15ClFN3 — CID 57398385

IUPAC2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)24(23-12)17-8-5-15(11-22)19(20)10-17/h3-8,10H,9H2,1-2H3
InChIKeyXPBGWWALRCLTNG-UHFFFAOYSA-N
MW339.80 g/mol
LogP4.74
Rot. Bonds3

About 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 57398385) has the molecular formula C19H15ClFN3 and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID57398385
Molecular FormulaC19H15ClFN3
Molecular Weight339.80 g/mol
Exact Mass339.09
IUPAC Name2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)24(23-12)17-8-5-15(11-22)19(20)10-17/h3-8,10H,9H2,1-2H3
InChIKeyXPBGWWALRCLTNG-UHFFFAOYSA-N
XLogP4.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]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 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 57398385) is 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is XPBGWWALRCLTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)24(23-12)17-8-5-15(11-22)19(20)10-17/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 339.80 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 57398385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).