5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile

C12H12N4 — CID 146268677

IUPAC5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile
SMILESCc1cccc(C(N)c2[nH]ncc2C#N)c1
InChIInChI=1S/C12H12N4/c1-8-3-2-4-9(5-8)11(14)12-10(6-13)7-15-16-12/h2-5,7,11H,14H2,1H3,(H,15,16)
InChIKeyICLFQHQTECDUSA-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.64
Rot. Bonds2

About 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile

5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile (PubChem CID 146268677) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile
PubChem CID146268677
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile
SMILESCc1cccc(C(N)c2[nH]ncc2C#N)c1
InChIInChI=1S/C12H12N4/c1-8-3-2-4-9(5-8)11(14)12-10(6-13)7-15-16-12/h2-5,7,11H,14H2,1H3,(H,15,16)
InChIKeyICLFQHQTECDUSA-UHFFFAOYSA-N
XLogP1.64
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[amino-(3-methylphenyl)methyl]-1H-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

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile (CID 146268677) is 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile is Cc1cccc(C(N)c2[nH]ncc2C#N)c1.
What is the InChIKey of 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is ICLFQHQTECDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-8-3-2-4-9(5-8)11(14)12-10(6-13)7-15-16-12/h2-5,7,11H,14H2,1H3,(H,15,16).
What are the key properties of 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile?
5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 212.26 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 146268677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).