2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile

C11H9ClN4 — CID 107111617

IUPAC2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1-n1cc(Cl)c(N)n1
InChIInChI=1S/C11H9ClN4/c1-7-3-2-4-8(5-13)10(7)16-6-9(12)11(14)15-16/h2-4,6H,1H3,(H2,14,15)
InChIKeyAPKZLPIIJJAGEO-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.29
Rot. Bonds1

About 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile

2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile (PubChem CID 107111617) has the molecular formula C11H9ClN4 and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile
PubChem CID107111617
Molecular FormulaC11H9ClN4
Molecular Weight232.67 g/mol
Exact Mass232.05
IUPAC Name2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1-n1cc(Cl)c(N)n1
InChIInChI=1S/C11H9ClN4/c1-7-3-2-4-8(5-13)10(7)16-6-9(12)11(14)15-16/h2-4,6H,1H3,(H2,14,15)
InChIKeyAPKZLPIIJJAGEO-UHFFFAOYSA-N
XLogP2.29
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile 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

3-amino-1-(2-methylphenyl)pyrazole-4-carbonitrile
CID 79002314
2-amino-1-(2-chloro-6-methylphenyl)benzimidazole-4-carbonitrile
CID 104719050
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile
CID 170974141
1-(2-chloro-6-nitrophenyl)-4-methylpyrazol-3-amine
CID 102943145
2-(3,5-diethylpyrazol-1-yl)-3-methylbenzonitrile
CID 107107403
2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106229
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106228
3-chloro-2-(3,4-dimethylpyrazol-1-yl)aniline
CID 154882278

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile (CID 107111617) is 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile is Cc1cccc(C#N)c1-n1cc(Cl)c(N)n1.
What is the InChIKey of 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile?
The InChIKey is APKZLPIIJJAGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4/c1-7-3-2-4-8(5-13)10(7)16-6-9(12)11(14)15-16/h2-4,6H,1H3,(H2,14,15).
What are the key properties of 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile?
2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile has a molecular weight of 232.67 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 107111617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).