3-(3-amino-5-methyl-1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 248782
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1(nc(cc1C)N)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1nc(cc1C)N
• InChI: InChI=1S/C11H10N4/c1-8-5-11(13)14-15(8)10-4-2-3-9(6-10)7-12/h2-6H,1H3,(H2,13,14)
• InChIKey: NKXKRLLDQYLLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-5-methyl-1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(3-amino-5-methylpyrazol-1-yl)benzonitrile
• Synonyms: 3-(3-amino-5-methyl-1H-pyrazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD16845355
• PubChem SID: 164304692
• PubChem CID: 62677143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8728602
• LogD (pH = 7.4): 1.8801595
• Log P: 1.8802534
• Molar Refractivity: 60.3049 cm^3
• Polarizability: 22.130863 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%