2-[3-(methoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 53442
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1(nc(cc1C)C(=O)OC)c1c(C(=O)O)cccc1
• Canonical SMILES: COC(=O)c1nn(c(c1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-8-7-10(13(18)19-2)14-15(8)11-6-4-3-5-9(11)12(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: MJFNQGDMMORFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 2-[3-(methoxycarbonyl)-5-methylpyrazol-1-yl]benzoic acid
• Synonyms: 2-[3-(Methoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]-benzoic acid; Methyl 1-(2-carboxyphenyl)-5-methyl-1H-pyrazole-3-carboxylate; 2-[3-(Methoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid 95+%; 2-[3-(methoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD17167308
• PubChem SID: 162058205
• PubChem CID: 51000249

CALCULATED PROPERTIES

• Acid pKa: 3.3858294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0043400684
• LogD (pH = 7.4): -1.3009379
• Log P: 2.1055357
• Molar Refractivity: 68.4789 cm^3
• Polarizability: 25.971663 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%