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

• ChemBase ID: 143469
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: CCOC(=O)c1ccnn1C
• Canonical SMILES: CCOC(=O)c1ccnn1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5-8-9(6)2/h4-5H,3H2,1-2H3
• InChIKey: UONYZXPIJGYYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 197079-26-8
• MDL Number: MFCD08700760
• PubChem SID: 162237688
• PubChem CID: 21784698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6813859
• LogD (pH = 7.4): 0.68139184
• Log P: 0.6813919
• Molar Refractivity: 51.6128 cm^3
• Polarizability: 15.213607 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 1.082 g/mL at 25 °C
• Refractive Index: n20/D 1.483

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 722103

Packaging
1 g in glass bottle