N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 269094
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(C(=O)Nc2ccc(cc2)O)cn(nc1)C
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C11H11N3O2/c1-14-7-8(6-12-14)11(16)13-9-2-4-10(15)5-3-9/h2-7,15H,1H3,(H,13,16)
• InChIKey: BOTWCSZQXQBVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-1-methylpyrazole-4-carboxamide
• Synonyms: N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11168132
• PubChem SID: 164325004
• PubChem CID: 28742932

CALCULATED PROPERTIES

• Acid pKa: 9.426959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1893615
• LogD (pH = 7.4): 1.1853896
• Log P: 1.1894253
• Molar Refractivity: 72.4758 cm^3
• Polarizability: 22.136242 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%