2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile

C13H13N3 — CID 4962802

IUPAC2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
SMILESCc1cc(C)n(-c2ccc(CC#N)cc2)n1
InChIInChI=1S/C13H13N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7H2,1-2H3
InChIKeyOKHRZEVOJOUREQ-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.56
Rot. Bonds2

About 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile (PubChem CID 4962802) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
PubChem CID4962802
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
SMILESCc1cc(C)n(-c2ccc(CC#N)cc2)n1
InChIInChI=1S/C13H13N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7H2,1-2H3
InChIKeyOKHRZEVOJOUREQ-UHFFFAOYSA-N
XLogP2.56
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile 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

2-[4-(5-methylpyrazol-1-yl)phenyl]acetonitrile
CID 117287094
5-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonitrile
CID 115487799
1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
CID 22244617
2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
CID 82420682
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetonitrile
CID 79884933
3,5-dimethyl-1-(4-nitrosophenyl)pyrazole
CID 129109952
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-pentafluoro-λ6-sulfane
CID 177419478
N-[4-(cyanomethyl)phenyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27163514
4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
CID 96525687
3,5-dimethyl-1-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]pyrazole
CID 112819165
1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-3,5-dimethylpyrazole
CID 161390524

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile (CID 4962802) is 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile is Cc1cc(C)n(-c2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile?
The InChIKey is OKHRZEVOJOUREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile?
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 4962802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).