5-amino-1-(3-chlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 292073
• Molecular Formular: C11H9ClN4
• Molecular Mass: 232.66896
• Monoisotopic Mass: 232.05157399
• SMILES: N#Cc1c(N)n(c2cccc(Cl)c2)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1cccc(c1)Cl
• InChI: InChI=1S/C11H9ClN4/c1-7-10(6-13)11(14)16(15-7)9-4-2-3-8(12)5-9/h2-5H,14H2,1H3
• InChIKey: TWLRGDZGFAVMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-chlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(3-chlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 107842-57-9
• MDL Number: MFCD11053835
• PubChem SID: 180677604
• PubChem CID: 46738948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.909374
• LogD (pH = 7.4): 1.9109206
• Log P: 1.9109404
• Molar Refractivity: 63.4913 cm^3
• Polarizability: 24.005802 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%