5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 300496
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: Nc1c(cnn1c1ccc(cc1)OC)C(=O)N
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1N)C(=O)N
• InChI: InChI=1S/C11H12N4O2/c1-17-8-4-2-7(3-5-8)15-10(12)9(6-14-15)11(13)16/h2-6H,12H2,1H3,(H2,13,16)
• InChIKey: JDFORGBQQYXPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11054267

CALCULATED PROPERTIES

• Acid pKa: 13.263166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6622309
• LogD (pH = 7.4): 0.66239685
• Log P: 0.6623984
• Molar Refractivity: 63.915 cm^3
• Polarizability: 23.907133 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%