3,5-dimethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate

• ChemBase ID: 54223
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1(c(cc(n1)C(=O)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(n(n1)C)C(=O)OC
• InChI: InChI=1S/C8H10N2O4/c1-10-6(8(12)14-3)4-5(9-10)7(11)13-2/h4H,1-3H3
• InChIKey: WGTJNBANTMXQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 1-methylpyrazole-3,5-dicarboxylate
• Synonyms: 1-Methyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester

Database IDs

• CAS Number: 33146-99-5
• MDL Number: MFCD08443806
• PubChem SID: 162058986
• PubChem CID: 12563617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51391125
• LogD (pH = 7.4): 0.51391125
• Log P: 0.51391125
• Molar Refractivity: 58.5175 cm^3
• Polarizability: 17.92241 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%