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

• ChemBase ID: 115523
• Molecular Formular: C10H9ClN4O
• Molecular Mass: 236.65766
• Monoisotopic Mass: 236.04648861
• SMILES: c1(c(cnn1c1cc(Cl)ccc1)C(=O)N)N
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1N)C(=O)N
• InChI: InChI=1S/C10H9ClN4O/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: WEZHZDJZVBEJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50427-78-6
• MDL Number: MFCD00128301
• PubChem SID: 162100481
• PubChem CID: 2578228

CALCULATED PROPERTIES

• Acid pKa: 13.263062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4239471
• LogD (pH = 7.4): 1.4241128
• Log P: 1.4241143
• Molar Refractivity: 62.2566 cm^3
• Polarizability: 23.277824 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.839
• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%; 95+%