methyl 1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 293100
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: O=C(c1ccnn1C)OC
• Canonical SMILES: COC(=O)c1ccnn1C
• InChI: InChI=1S/C6H8N2O2/c1-8-5(3-4-7-8)6(9)10-2/h3-4H,1-2H3
• InChIKey: CECCPWAWRYFLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 2-methylpyrazole-3-carboxylate
• Synonyms: Methyl 1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 17827-60-0
• MDL Number: MFCD04967357
• PubChem SID: 180678631
• PubChem CID: 7017174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32457787
• LogD (pH = 7.4): 0.3245839
• Log P: 0.32458395
• Molar Refractivity: 46.8642 cm^3
• Polarizability: 13.388532 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%