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

• ChemBase ID: 40358
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(n[nH]c(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C6H8N2O2/c1-4-3-5(8-7-4)6(9)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: GFEZEVUIYRGWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1H-pyrazole-3-carboxylate; methyl 3-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1H-pyrazole-3-carboxylate; methyl 5-methyl-2H-pyrazole-3-carboxylate
• Synonyms: Methyl 5-methyl-1H-pyrazole-3-carboxylate; methyl 3-methyl-1H-pyrazole-5-carboxylate; 5-Methyl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 5-methyl-1H-pyrazole-3-carboxylate; Methyl 5-methylpyrazole-3-carboxylate

Database IDs

• CAS Number: 25016-17-5
• MDL Number: MFCD03778987; MFCD01846185
• PubChem SID: 162045121
• PubChem CID: 2753079

CALCULATED PROPERTIES

• Acid pKa: 10.4158745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66631204
• LogD (pH = 7.4): 0.6659101
• Log P: 0.6663184
• Molar Refractivity: 36.5484 cm^3
• Polarizability: 13.393652 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81 °C; 82 - 84 °C; 82-84°C
• Partition Coefficient: 0.7
• Hydrophobicity(logP): 0.887

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H8N2O2

DETAILS

Sigma Aldrich - 732567

Packaging
250 mg in glass bottle