7-amino-3-cyclopropyl-4-oxo-1H,4H-pyrazolo[3,2-c][1,2,4]triazine-8-carbonitrile

• ChemBase ID: 72124
• Molecular Formular: C9H8N6O
• Molecular Mass: 216.19942
• Monoisotopic Mass: 216.07595891
• SMILES: n12c(c(c(n2)N)C#N)[nH]nc(c1=O)C1CC1
• Canonical SMILES: N#Cc1c(N)nn2c1[nH]nc(c2=O)C1CC1
• InChI: InChI=1S/C9H8N6O/c10-3-5-7(11)14-15-8(5)13-12-6(9(15)16)4-1-2-4/h4,13H,1-2H2,(H2,11,14)
• InChIKey: YULDPUDVVVYPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-cyclopropyl-4-oxo-1H,4H-pyrazolo[3,2-c][1,2,4]triazine-8-carbonitrile
• IUPAC Traditional name: 7-amino-3-cyclopropyl-4-oxo-1H-pyrazolo[3,2-c][1,2,4]triazine-8-carbonitrile
• Synonyms: 7-Amino-3-cyclopropyl-4-oxo-1,4-dihydropyrazolo-[5,1-c][1,2,4]triazine-8-carbonitrile

Database IDs

• PubChem SID: 162103990
• PubChem CID: 33742331

CALCULATED PROPERTIES

• Acid pKa: 5.775824
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7561214
• LogD (pH = 7.4): -0.4514606
• Log P: 0.9366257
• Molar Refractivity: 57.4294 cm^3
• Polarizability: 19.887747 Å^3
• Polar Surface Area: 109.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT