5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 123242
• Molecular Formular: C9H7N5
• Molecular Mass: 185.18538
• Monoisotopic Mass: 185.07014525
• SMILES: n1(c(c(cn1)C#N)N)c1ncccc1
• Canonical SMILES: N#Cc1cnn(c1N)c1ccccn1
• InChI: InChI=1S/C9H7N5/c10-5-7-6-13-14(9(7)11)8-3-1-2-4-12-8/h1-4,6H,11H2
• InChIKey: GFILBPUBXBGRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(pyridin-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• PubChem SID: 162217595
• PubChem CID: 12709883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5521747
• LogD (pH = 7.4): 0.552309
• Log P: 0.55231065
• Molar Refractivity: 52.2516 cm^3
• Polarizability: 18.82042 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true