4-bromo-1-(cyclopropylmethyl)-1H-pyrazole

• ChemBase ID: 309364
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: n1(ncc(c1)Br)CC1CC1
• Canonical SMILES: Brc1cnn(c1)CC1CC1
• InChI: InChI=1S/C7H9BrN2/c8-7-3-9-10(5-7)4-6-1-2-6/h3,5-6H,1-2,4H2
• InChIKey: QDGAEYSYYWYJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(cyclopropylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(cyclopropylmethyl)pyrazole
• Synonyms: 4-bromo-1-(cyclopropylmethyl)-1H-pyrazole

Database IDs

• CAS Number: 1216152-26-9
• MDL Number: MFCD12403651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9504124
• LogD (pH = 7.4): 1.9504355
• Log P: 1.9504358
• Molar Refractivity: 54.5262 cm^3
• Polarizability: 16.571163 Å^3
• Polar Surface Area: 17.82 Å^2