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

• ChemBase ID: 53249
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1c(n(nc1C(=O)OCC)C)C1CC1
• Canonical SMILES: CCOC(=O)c1cc(n(n1)C)C1CC1
• InChI: InChI=1S/C10H14N2O2/c1-3-14-10(13)8-6-9(7-4-5-7)12(2)11-8/h6-7H,3-5H2,1-2H3
• InChIKey: KLXROKKUWNRMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyclopropyl-1-methylpyrazole-3-carboxylate
• Synonyms: Ethyl 5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD15072122
• PubChem SID: 162058012
• PubChem CID: 46835767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5705711
• LogD (pH = 7.4): 1.5705718
• Log P: 1.5705718
• Molar Refractivity: 63.7064 cm^3
• Polarizability: 19.916752 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%