methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 54180
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: C(=O)(c1nn(c(c1)O)C)OC
• Canonical SMILES: COC(=O)c1nn(c(c1)O)C
• InChI: InChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3,9H,1-2H3
• InChIKey: IWOKRTHKTAEDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-hydroxy-1-methylpyrazole-3-carboxylate
• Synonyms: 5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 51985-95-6
• MDL Number: MFCD01851055
• PubChem SID: 162058943
• PubChem CID: 334058

CALCULATED PROPERTIES

• Acid pKa: 6.6593046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3478797
• LogD (pH = 7.4): -0.37639126
• Log P: 0.37615886
• Molar Refractivity: 47.8489 cm^3
• Polarizability: 14.068747 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+; 95+%