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

• ChemBase ID: 122291
• Molecular Formular: C11H12BrN3
• Molecular Mass: 266.13708
• Monoisotopic Mass: 265.0214594
• SMILES: n1(nc(cc1C)N)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1nc(cc1C)N
• InChI: InChI=1S/C11H12BrN3/c1-8-6-11(13)14-15(8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H2,13,14)
• InChIKey: BWAJJVPGQVYNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-amine
• Synonyms: 1-(4-bromobenzyl)-5-methyl-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216644
• PubChem CID: 7176035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8428075
• LogD (pH = 7.4): 2.8592112
• Log P: 2.8594246
• Molar Refractivity: 77.3604 cm^3
• Polarizability: 24.14569 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true