4-bromo-1H-pyrazole-5-carboxamide

• ChemBase ID: 58199
• Molecular Formular: C4H4BrN3O
• Molecular Mass: 189.99806
• Monoisotopic Mass: 188.95377376
• SMILES: [nH]1c(c(cn1)Br)C(=O)N
• Canonical SMILES: NC(=O)c1c(Br)cn[nH]1
• InChI: InChI=1S/C4H4BrN3O/c5-2-1-7-8-3(2)4(6)9/h1H,(H2,6,9)(H,7,8)
• InChIKey: OVJPKNPBZYQCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole-5-carboxamide; 4-bromo-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-bromo-2H-pyrazole-3-carboxamide; 4-bromo-1H-pyrazole-3-carboxamide
• Synonyms: 4-Bromo-1H-pyrazole-5-carboxamide; 4-Bromo-1H-pyrazole-3-carboxamide

Database IDs

• CAS Number: 932-65-0
• MDL Number: MFCD19443368; MFCD15146440
• PubChem SID: 162062962
• PubChem CID: 23533434

CALCULATED PROPERTIES

• Acid pKa: 11.278036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2826719
• LogD (pH = 7.4): 0.282622
• Log P: 0.28267306
• Molar Refractivity: 36.0746 cm^3
• Polarizability: 13.168509 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%