N-(1H-pyrazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 271287
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: C(=O)(Nc1c[nH]nc1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)Nc1c[nH]nc1
• InChI: InChI=1S/C9H8N4O/c14-9(7-1-3-10-4-2-7)13-8-5-11-12-6-8/h1-6H,(H,11,12)(H,13,14)
• InChIKey: CHAVSTXSGNSZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(1H-pyrazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-(1H-pyrazol-4-yl)pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD12194668
• PubChem SID: 164327197
• PubChem CID: 20784958

CALCULATED PROPERTIES

• Acid pKa: 11.8338375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15137811
• LogD (pH = 7.4): 0.15162352
• Log P: 0.15164219
• Molar Refractivity: 53.122 cm^3
• Polarizability: 18.871164 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%