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

• ChemBase ID: 54222
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1c(C)n[nH]c1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: BOTXQJAHRCGJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-1H-pyrazole-5-carboxylate; ethyl 5-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2H-pyrazole-3-carboxylate; ethyl 5-methyl-1H-pyrazole-3-carboxylate
• Synonyms: 5-Methyl-2H-pyrazole-3-carboxylic acid ethyl ester; Ethyl 3-methylpyrazole-5-carboxylate; Ethyl 3-methylpyrazole-5-carboxylate; ethyl 3-methyl-1H-pyrazole-5-carboxylate; 3-甲基吡唑-5-甲酸乙酯

Database IDs

• CAS Number: 4027-57-0
• EC Number: 223-702-0
• MDL Number: MFCD00052514
• PubChem SID: 162058985; 24879738
• PubChem CID: 77645

CALCULATED PROPERTIES

• Acid pKa: 10.410811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0231199
• LogD (pH = 7.4): 1.0227133
• Log P: 1.0231264
• Molar Refractivity: 41.297 cm^3
• Polarizability: 15.2188 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C; 80-82°C; 80-84 °C(lit.)
• Hydrophobicity(logP): 1.416

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 558354

Packaging
1, 5 g in glass bottle