4-(pyridine-2-carbonyl)-1H-pyrazol-5-amine

• ChemBase ID: 63791
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: c1ccc(C(=O)c2cn[nH]c2N)nc1
• Canonical SMILES: O=C(c1cn[nH]c1N)c1ccccn1
• InChI: InChI=1S/C9H8N4O/c10-9-6(5-12-13-9)8(14)7-3-1-2-4-11-7/h1-5H,(H3,10,12,13)
• InChIKey: DFXNAJDPHAGQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridine-2-carbonyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(pyridine-2-carbonyl)-2H-pyrazol-3-amine
• Synonyms: (5-Amino-1H-pyrazol-4-yl)(pyridin-2-yl)methanone

Database IDs

• CAS Number: 931114-35-1
• MDL Number: MFCD12911775
• PubChem SID: 162029530
• PubChem CID: 14674005

CALCULATED PROPERTIES

• Acid pKa: 9.104025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81430036
• LogD (pH = 7.4): 0.80702245
• Log P: 0.8153258
• Molar Refractivity: 51.7457 cm^3
• Polarizability: 19.049969 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%