ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 90466
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1c(C)c(c(n1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C9H14N2O2/c1-5-13-9(12)8-6(2)10-11(4)7(8)3/h5H2,1-4H3
• InChIKey: FNZSSAPYUITUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1,3,5-trimethylpyrazole-4-carboxylate
• Synonyms: 4-(Ethoxycarbonyl)-1,3,5-trimethyl-1H-pyrazole; Ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 56079-16-4
• PubChem SID: 162077272
• PubChem CID: 4421459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0919898
• LogD (pH = 7.4): 1.092318
• Log P: 1.0923222
• Molar Refractivity: 61.4765 cm^3
• Polarizability: 18.719744 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%