3-(3-bromophenyl)-1-methyl-1H-pyrazole

• ChemBase ID: 101425
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1c(ccn1C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C10H9BrN2/c1-13-6-5-10(12-13)8-3-2-4-9(11)7-8/h2-7H,1H3
• InChIKey: PNVHBUUFMMMKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(3-bromophenyl)-1-methylpyrazole
• Synonyms: 3-(3-bromophenyl)-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 425379-68-6
• MDL Number: MFCD09065008
• PubChem SID: 162087559
• PubChem CID: 22329555

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2028148
• LogD (pH = 7.4): 3.2029326
• Log P: 3.2029343
• Molar Refractivity: 67.3484 cm^3
• Polarizability: 22.523033 Å^3
• Polar Surface Area: 17.82 Å^2

PROPERTIES

Product Information

• Purity: 97%