1H-pyrazole-3-carboxamide

• ChemBase ID: 53057
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1c(cc[nH]1)C(=O)N
• Canonical SMILES: NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C4H5N3O/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: BNYCHCAYYYRJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-3-carboxamide; 1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 1H-pyrazole-3-carboxamide; 2H-pyrazole-3-carboxamide
• Synonyms: 1H-Pyrazole-3-carboxamide; Pyrazole-3-carboxamide; 1H-pyrazole-5-carboxamide

Database IDs

• CAS Number: 33064-36-7
• MDL Number: MFCD09835334; MFCD11036164
• PubChem SID: 162057820
• PubChem CID: 15239624

CALCULATED PROPERTIES

• Acid pKa: 9.574353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48611802
• LogD (pH = 7.4): -0.48895487
• Log P: -0.48607957
• Molar Refractivity: 28.4518 cm^3
• Polarizability: 10.0599985 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.14

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%