2-[4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 36993
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1(cc(c(n1)c1ccc(cc1)OC)C=O)CC(=O)O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18)
• InChIKey: XHRPYZQGFKYPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid
• Synonyms: [4-Formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD05997906
• PubChem SID: 161000300
• PubChem CID: 974440

CALCULATED PROPERTIES

• Acid pKa: 3.4257104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.600566
• LogD (pH = 7.4): -1.9305274
• Log P: 1.466996
• Molar Refractivity: 78.8574 cm^3
• Polarizability: 26.708036 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false