4-(5-amino-1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 274150
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1(c(ccn1)N)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1nccc1N
• InChI: InChI=1S/C10H8N4/c11-7-8-1-3-9(4-2-8)14-10(12)5-6-13-14/h1-6H,12H2
• InChIKey: IDJXQZRBIMFECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(5-aminopyrazol-1-yl)benzonitrile
• Synonyms: 4-(5-amino-1H-pyrazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD11641451
• PubChem SID: 164330060
• PubChem CID: 43316774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1739268
• LogD (pH = 7.4): 1.1755054
• Log P: 1.1755255
• Molar Refractivity: 54.095 cm^3
• Polarizability: 20.370235 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%