ethyl 4-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 289047
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: O=C(c1n[nH]cc1C)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-5(2)4-8-9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: QIBGZMYYGTXSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1H-pyrazole-3-carboxylate; ethyl 4-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1H-pyrazole-3-carboxylate; ethyl 4-methyl-2H-pyrazole-3-carboxylate
• Synonyms: Ethyl 4-methyl-1H-pyrazole-3-carboxylate; Ethyl 4-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 856061-38-6; 6076-12-6
• MDL Number: MFCD16619879
• PubChem SID: 180674578
• PubChem CID: 13405303

CALCULATED PROPERTIES

• Acid pKa: 9.712805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0711043
• LogD (pH = 7.4): 1.0690806
• Log P: 1.0711372
• Molar Refractivity: 41.438 cm^3
• Polarizability: 15.217208 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%