4-(5-amino-3,4-dimethyl-1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 277906
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: n1(c(c(c(n1)C)C)N)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(c(c1N)C)C
• InChI: InChI=1S/C12H12N4/c1-8-9(2)15-16(12(8)14)11-5-3-10(7-13)4-6-11/h3-6H,14H2,1-2H3
• InChIKey: IFUWXFUUTGOZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-3,4-dimethyl-1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(5-amino-3,4-dimethylpyrazol-1-yl)benzonitrile
• Synonyms: 4-(5-amino-3,4-dimethyl-1H-pyrazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD16147165
• PubChem SID: 164333816
• PubChem CID: 53613704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8092852
• LogD (pH = 7.4): 1.8201765
• Log P: 1.8203171
• Molar Refractivity: 63.7277 cm^3
• Polarizability: 23.898937 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%