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

• ChemBase ID: 289410
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: O=C(c1cn(C)nc1)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1)C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9(2)5-6/h4-5H,3H2,1-2H3
• InChIKey: GXKQVOXCQOQZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-methylpyrazole-4-carboxylate
• Synonyms: Ethyl 1-methyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 85290-80-8
• PubChem SID: 180674941
• PubChem CID: 11116265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76138204
• LogD (pH = 7.4): 0.7613907
• Log P: 0.7613908
• Molar Refractivity: 51.7353 cm^3
• Polarizability: 15.211521 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%