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

• ChemBase ID: 812047
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(nc(cc1CCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(n(n1)C)CCC
• InChI: InChI=1S/C10H16N2O2/c1-4-6-8-7-9(11-12(8)3)10(13)14-5-2/h7H,4-6H2,1-3H3
• InChIKey: RUCHDNJKZWSJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-propylpyrazole-3-carboxylate
• Synonyms: ETHYL 1-METHYL-5-PROPYL-1H-PYRAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 247583-69-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1138928
• LogD (pH = 7.4): 2.1138935
• Log P: 2.1138935
• Molar Refractivity: 65.638 cm^3
• Polarizability: 20.634987 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%