4-bromo-5-cyclopropyl-3-methyl-1H-pyrazole

• ChemBase ID: 309033
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1(c(c(n[nH]1)C)Br)C1CC1
• Canonical SMILES: Cc1n[nH]c(c1Br)C1CC1
• InChI: InChI=1S/C7H9BrN2/c1-4-6(8)7(10-9-4)5-2-3-5/h5H,2-3H2,1H3,(H,9,10)
• InChIKey: WHUHUJYSLJXNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-cyclopropyl-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-cyclopropyl-5-methyl-2H-pyrazole
• Synonyms: 4-bromo-5-cyclopropyl-3-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD20502774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8000131
• LogD (pH = 7.4): 1.8008722
• Log P: 1.8008833
• Molar Refractivity: 44.3028 cm^3
• Polarizability: 16.501858 Å^3
• Polar Surface Area: 28.68 Å^2