methyl 4-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 289313
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: O=C(c1n[nH]cc1C)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1C
• InChI: InChI=1S/C6H8N2O2/c1-4-3-7-8-5(4)6(9)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: IFXPRADXZJOPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-methyl-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 68809-58-5
• MDL Number: MFCD00159649
• PubChem SID: 180674844
• PubChem CID: 3467807

CALCULATED PROPERTIES

• Acid pKa: 13.948092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98017806
• LogD (pH = 7.4): 0.98017836
• Log P: 0.9801785
• Molar Refractivity: 36.4399 cm^3
• Polarizability: 13.395413 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%