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

• ChemBase ID: 244891
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: n1c(c(cn1c1ccccc1)OCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)COc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H10N2O5/c15-10(16)7-19-9-6-14(13-11(9)12(17)18)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)(H,17,18)
• InChIKey: WYBCLGBJJXQTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741271
• PubChem SID: 164300801
• PubChem CID: 71757611

CALCULATED PROPERTIES

• Acid pKa: 3.0557249
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4177904
• LogD (pH = 7.4): -5.175115
• Log P: 1.4228096
• Molar Refractivity: 63.8517 cm^3
• Polarizability: 24.720398 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%