methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 271059
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c([nH]nc1C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C7H10N2O2/c1-4-6(7(10)11-3)5(2)9-8-4/h1-3H3,(H,8,9)
• InChIKey: HYULAOVKUFWMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• Synonyms: methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD01846186
• PubChem SID: 164326969
• PubChem CID: 2753080

CALCULATED PROPERTIES

• Acid pKa: 12.086464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6113848
• LogD (pH = 7.4): 0.61182386
• Log P: 0.6118383
• Molar Refractivity: 41.5119 cm^3
• Polarizability: 15.138064 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%