N-(3-bromophenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 72293
• Molecular Formular: C10H8BrN3O
• Molecular Mass: 266.09402
• Monoisotopic Mass: 264.98507389
• SMILES: [nH]1nc(cc1)C(=O)Nc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1n[nH]cc1
• InChI: InChI=1S/C10H8BrN3O/c11-7-2-1-3-8(6-7)13-10(15)9-4-5-12-14-9/h1-6H,(H,12,14)(H,13,15)
• InChIKey: QHEZFVSKYPVNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(3-Bromophenyl)-1H-pyrazole-3-carboxamide

Database IDs

• PubChem SID: 162104101
• PubChem CID: 668389

CALCULATED PROPERTIES

• Acid pKa: 10.207646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5239084
• LogD (pH = 7.4): 2.5232658
• Log P: 2.5239177
• Molar Refractivity: 62.5297 cm^3
• Polarizability: 22.6186 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT