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

• ChemBase ID: 287757
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: O=C(c1c(C)c(C)nn1C)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1C)C
• InChI: InChI=1S/C8H12N2O2/c1-5-6(2)9-10(3)7(5)8(11)12-4/h1-4H3
• InChIKey: OCUDOHHJNZEDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 2,4,5-trimethylpyrazole-3-carboxylate
• Synonyms: Methyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 773136-70-2
• PubChem SID: 180673288
• PubChem CID: 45082645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.969332
• LogD (pH = 7.4): 0.96937495
• Log P: 0.9693755
• Molar Refractivity: 56.4969 cm^3
• Polarizability: 16.892479 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%