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

• ChemBase ID: 68308
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1nc(c(c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C6H8N2O2/c1-4-5(3-7-8-4)6(9)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: CRMIQSQQCPLMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23170-45-8
• MDL Number: MFCD07357354
• PubChem SID: 162034040
• PubChem CID: 12605493

CALCULATED PROPERTIES

• Acid pKa: 11.951754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41214433
• LogD (pH = 7.4): 0.41226318
• Log P: 0.41227695
• Molar Refractivity: 36.3622 cm^3
• Polarizability: 13.387179 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%