3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile

C12H10ClN3 — CID 102665656

IUPAC3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
SMILESCc1cnn(Cc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C12H10ClN3/c1-9-6-15-16(7-9)8-11-3-2-10(5-14)4-12(11)13/h2-4,6-7H,8H2,1H3
InChIKeyVCZGGZUAIWSZPC-UHFFFAOYSA-N
MW231.69 g/mol
LogP2.76
Rot. Bonds2

About 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile

3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 102665656) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
PubChem CID102665656
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
SMILESCc1cnn(Cc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C12H10ClN3/c1-9-6-15-16(7-9)8-11-3-2-10(5-14)4-12(11)13/h2-4,6-7H,8H2,1H3
InChIKeyVCZGGZUAIWSZPC-UHFFFAOYSA-N
XLogP2.76
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile 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

4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
CID 102669740
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile
CID 102670379
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606
3-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481365
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 102668736
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
CID 107344760
3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54970095
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile (CID 102665656) is 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile is Cc1cnn(Cc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is VCZGGZUAIWSZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-9-6-15-16(7-9)8-11-3-2-10(5-14)4-12(11)13/h2-4,6-7H,8H2,1H3.
What are the key properties of 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile?
3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 231.69 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).