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

• ChemBase ID: 37028
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1(cc(c(n1)c1ccc(cc1)OC)C=O)CCC(=O)O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)OC)CCC(=O)O
• InChI: InChI=1S/C14H14N2O4/c1-20-12-4-2-10(3-5-12)14-11(9-17)8-16(15-14)7-6-13(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
• InChIKey: GALWJLPRTIKQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725434
• PubChem SID: 161000335
• PubChem CID: 895707

CALCULATED PROPERTIES

• Acid pKa: 3.9016137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09810654
• LogD (pH = 7.4): -1.5096701
• Log P: 1.7040087
• Molar Refractivity: 83.5568 cm^3
• Polarizability: 28.544952 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false