1-tert-butyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 238090
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1n(cc(c1c1cc(OC)ccc1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1cn(nc1c1cccc(c1)OC)C(C)(C)C
• InChI: InChI=1S/C15H18N2O2/c1-15(2,3)17-9-12(10-18)14(16-17)11-6-5-7-13(8-11)19-4/h5-10H,1-4H3
• InChIKey: SWYXDFYTAAYADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-tert-butyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11900014
• PubChem SID: 164294000
• PubChem CID: 39095841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0429513
• LogD (pH = 7.4): 3.042972
• Log P: 3.0429723
• Molar Refractivity: 86.5784 cm^3
• Polarizability: 29.800444 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.26

Product Information

• Purity: 95%