5-amino-1-(pyridin-4-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 268299
• Molecular Formular: C9H7N5
• Molecular Mass: 185.18538
• Monoisotopic Mass: 185.07014525
• SMILES: n1(c(c(cn1)C#N)N)c1ccncc1
• Canonical SMILES: N#Cc1cnn(c1N)c1ccncc1
• InChI: InChI=1S/C9H7N5/c10-5-7-6-13-14(9(7)11)8-1-3-12-4-2-8/h1-4,6H,11H2
• InChIKey: YJQFNOQKDZGZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(pyridin-4-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(pyridin-4-yl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(pyridin-4-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD09703274
• PubChem SID: 164324209
• PubChem CID: 13746666

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9874905
• LogD (pH = 7.4): -0.3206462
• Log P: -0.04214686
• Molar Refractivity: 51.9381 cm^3
• Polarizability: 19.474915 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 0.024

Product Information

• Purity: 95%