methyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 86560
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: [nH]1c(c(c(n1)C)C(=O)OC)c1noc(c1)C
• Canonical SMILES: COC(=O)c1c(C)n[nH]c1c1noc(c1)C
• InChI: InChI=1S/C10H11N3O3/c1-5-4-7(13-16-5)9-8(10(14)15-3)6(2)11-12-9/h4H,1-3H3,(H,11,12)
• InChIKey: XUTOTPDIDDXYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-carboxylate
• Synonyms: Methyl 3-methyl-5-(5-methylisoxazol-3-yl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 175277-16-4
• MDL Number: MFCD00068111
• PubChem SID: 162073676
• PubChem CID: 2744662

CALCULATED PROPERTIES

• Acid pKa: 7.988106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9280506
• LogD (pH = 7.4): 0.8324556
• Log P: 0.92946047
• Molar Refractivity: 57.5956 cm^3
• Polarizability: 22.071373 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant