4-(carbamoylmethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 273994
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n1c(c(cn1c1ccccc1)OCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)COc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H11N3O4/c13-10(16)7-19-9-6-15(14-11(9)12(17)18)8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,16)(H,17,18)
• InChIKey: CQDUGAYOEWOMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylmethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(carbamoylmethoxy)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-(carbamoylmethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12446034
• PubChem SID: 164329904
• PubChem CID: 43246414

CALCULATED PROPERTIES

• Acid pKa: 3.8143554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0724733
• LogD (pH = 7.4): -2.6398683
• Log P: 0.61586696
• Molar Refractivity: 65.6739 cm^3
• Polarizability: 25.379631 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.219

Product Information

• Purity: 95%