4-bromo-3-methyl-5-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 308930
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: c1(c(c(n[nH]1)C)Br)C(C)C
• Canonical SMILES: CC(c1[nH]nc(c1Br)C)C
• InChI: InChI=1S/C7H11BrN2/c1-4(2)7-6(8)5(3)9-10-7/h4H,1-3H3,(H,9,10)
• InChIKey: QESRUPPMWNCTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-5-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-isopropyl-5-methyl-2H-pyrazole
• Synonyms: 4-bromo-5-isopropyl-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 60061-69-0
• MDL Number: MFCD20502716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2636778
• LogD (pH = 7.4): 2.2645974
• Log P: 2.264609
• Molar Refractivity: 46.105 cm^3
• Polarizability: 17.194366 Å^3
• Polar Surface Area: 28.68 Å^2