methyl 5-tert-butyl-1-phenyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 290469
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: O=C(c1c(C(C)(C)C)n(c2ccccc2)nc1)OC
• Canonical SMILES: COC(=O)c1cnn(c1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C15H18N2O2/c1-15(2,3)13-12(14(18)19-4)10-16-17(13)11-8-6-5-7-9-11/h5-10H,1-4H3
• InChIKey: GHVOXYXDHFHPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-tert-butyl-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 5-tert-butyl-1-phenylpyrazole-4-carboxylate
• Synonyms: Methyl 5-(tert-butyl)-1-phenyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 1150164-50-3
• PubChem SID: 180676000
• PubChem CID: 46739303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5275893
• LogD (pH = 7.4): 3.5275986
• Log P: 3.5275986
• Molar Refractivity: 74.9884 cm^3
• Polarizability: 29.11956 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%