3-(4-bromophenyl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 816137
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: Nc1n(nc(c1)c1ccc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1)c1nn(c(c1)N)C
• InChI: InChI=1S/C10H10BrN3/c1-14-10(12)6-9(13-14)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3
• InChIKey: KUESYSPYXWCXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-2-methylpyrazol-3-amine
• Synonyms: 5-(4-BROMO-PHENYL)-2-METHYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 126417-84-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4597814
• LogD (pH = 7.4): 2.4632547
• Log P: 2.4632993
• Molar Refractivity: 71.3021 cm^3
• Polarizability: 23.675497 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%