5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile

C11H10ClN5 — CID 147162086

IUPAC5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile
SMILESCNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C11H10ClN5/c1-14-10-9(6-13)11(17-16-10)15-8-4-2-3-7(12)5-8/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyBWAQGSSDRBNARP-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.72
Rot. Bonds3

About 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile (PubChem CID 147162086) has the molecular formula C11H10ClN5 and a molecular weight of 247.69 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile
PubChem CID147162086
Molecular FormulaC11H10ClN5
Molecular Weight247.69 g/mol
Exact Mass247.06
IUPAC Name5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile
SMILESCNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C11H10ClN5/c1-14-10-9(6-13)11(17-16-10)15-8-4-2-3-7(12)5-8/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyBWAQGSSDRBNARP-UHFFFAOYSA-N
XLogP2.72
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-(3-chloroanilino)-3-(methylamino)-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-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile (CID 147162086) is 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile is CNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N.
What is the InChIKey of 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is BWAQGSSDRBNARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5/c1-14-10-9(6-13)11(17-16-10)15-8-4-2-3-7(12)5-8/h2-5H,1H3,(H3,14,15,16,17).
What are the key properties of 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 247.69 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 147162086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).