1-(3-bromophenyl)-4-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 238262
• Molecular Formular: C13H15BrN2
• Molecular Mass: 279.1756
• Monoisotopic Mass: 278.04186049
• SMILES: n1(nc(c(c1C)CC)C)c1cc(Br)ccc1
• Canonical SMILES: CCc1c(C)nn(c1C)c1cccc(c1)Br
• InChI: InChI=1S/C13H15BrN2/c1-4-13-9(2)15-16(10(13)3)12-7-5-6-11(14)8-12/h5-8H,4H2,1-3H3
• InChIKey: HXUKSRQUJHQPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-4-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(3-bromophenyl)-4-ethyl-3,5-dimethylpyrazole
• Synonyms: 1-(3-bromophenyl)-4-ethyl-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD14587119
• PubChem SID: 164294172
• PubChem CID: 60682778

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1156073
• LogD (pH = 7.4): 4.116724
• Log P: 4.1167383
• Molar Refractivity: 71.4259 cm^3
• Polarizability: 27.217983 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.381

Product Information

• Purity: 95%