1H-pyrazole-4-carboxamide

• ChemBase ID: 60364
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: [nH]1cc(cn1)C(=O)N
• Canonical SMILES: NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C4H5N3O/c5-4(8)3-1-6-7-2-3/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: ZVXKYWHJBYIYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1H-pyrazole-4-carboxamide
• Synonyms: 1H-Pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD10001535
• PubChem SID: 162026105
• PubChem CID: 17854756

CALCULATED PROPERTIES

• Acid pKa: 9.064633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8720668
• LogD (pH = 7.4): -0.8811586
• Log P: -0.8719299
• Molar Refractivity: 28.8238 cm^3
• Polarizability: 10.056375 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%