methyl 1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 121297
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)7-5-8(9(12)13-4)11(3)10-7/h5-6H,1-4H3
• InChIKey: DDMYKWUXXMPUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-isopropyl-2-methylpyrazole-3-carboxylate
• Synonyms: methyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215650
• PubChem CID: 25248219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6994461
• LogD (pH = 7.4): 1.6994759
• Log P: 1.6994762
• Molar Refractivity: 60.6571 cm^3
• Polarizability: 18.796463 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true