methyl 3-(hydroxymethyl)-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 54230
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(CO)nn(c(c1)C(=O)OC)C
• Canonical SMILES: Cn1nc(cc1C(=O)OC)CO
• InChI: InChI=1S/C7H10N2O3/c1-9-6(7(11)12-2)3-5(4-10)8-9/h3,10H,4H2,1-2H3
• InChIKey: MZHNDLRCKWKTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568327
• PubChem SID: 162058993
• PubChem CID: 50998931

CALCULATED PROPERTIES

• Acid pKa: 13.883425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36129507
• LogD (pH = 7.4): -0.36129406
• Log P: -0.3612939
• Molar Refractivity: 53.1579 cm^3
• Polarizability: 15.8888445 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%