methyl 1-[2-(hydroxymethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 53653
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(nc(cc1C)C(=O)OC)c1c(CO)cccc1
• Canonical SMILES: COC(=O)c1nn(c(c1)C)c1ccccc1CO
• InChI: InChI=1S/C13H14N2O3/c1-9-7-11(13(17)18-2)14-15(9)12-6-4-3-5-10(12)8-16/h3-7,16H,8H2,1-2H3
• InChIKey: QUZWHXXMXVPCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(hydroxymethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-[2-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxylate
• Synonyms: Methyl 1-[2-(hydroxymethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD17392911
• PubChem SID: 162058416
• PubChem CID: 51000233

CALCULATED PROPERTIES

• Acid pKa: 15.112156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6806028
• LogD (pH = 7.4): 1.6806031
• Log P: 1.6806031
• Molar Refractivity: 68.0386 cm^3
• Polarizability: 26.061312 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%