methyl 5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 120765
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1n(c(cc1C(=O)OC)C(C)(C)C)c1ccccc1
• Canonical SMILES: COC(=O)c1nn(c(c1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C15H18N2O2/c1-15(2,3)13-10-12(14(18)19-4)16-17(13)11-8-6-5-7-9-11/h5-10H,1-4H3
• InChIKey: VCFCBBMQBIPCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-tert-butyl-1-phenylpyrazole-3-carboxylate
• Synonyms: methyl 5-(tert-butyl)-1-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• PubChem SID: 162215118
• PubChem CID: 56828941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7134488
• LogD (pH = 7.4): 3.713449
• Log P: 3.713449
• Molar Refractivity: 74.6164 cm^3
• Polarizability: 29.12512 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true