5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 239479
• Molecular Formular: C10H9BrN4O
• Molecular Mass: 281.10866
• Monoisotopic Mass: 279.99597293
• SMILES: c1(c(cnn1c1cc(Br)ccc1)C(=O)N)N
• Canonical SMILES: Brc1cccc(c1)n1ncc(c1N)C(=O)N
• InChI: InChI=1S/C10H9BrN4O/c11-6-2-1-3-7(4-6)15-9(12)8(5-14-15)10(13)16/h1-5H,12H2,(H2,13,16)
• InChIKey: YCEFAOAOQIFVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(3-bromophenyl)pyrazole-4-carboxamide
• Synonyms: 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD22392063
• PubChem SID: 164295389
• PubChem CID: 71756420

CALCULATED PROPERTIES

• Acid pKa: 13.263088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.588655
• LogD (pH = 7.4): 1.5888207
• Log P: 1.5888222
• Molar Refractivity: 65.0746 cm^3
• Polarizability: 24.22974 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%