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

• ChemBase ID: 248600
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(nn(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)C
• InChI: InChI=1S/C6H8N2O2/c1-8-4-3-5(7-8)6(9)10-2/h3-4H,1-2H3
• InChIKey: WUUOFOYBXXQAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17827-61-1
• MDL Number: MFCD04967358
• PubChem SID: 164304510
• PubChem CID: 7017175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5904329
• LogD (pH = 7.4): 0.5904332
• Log P: 0.5904332
• Molar Refractivity: 46.6147 cm^3
• Polarizability: 13.391891 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.395

Product Information

• Purity: 95%; 97%