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

• ChemBase ID: 120706
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1(c(cc(n1)C)N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C10H10BrN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3
• InChIKey: RJJCTMOVFLIPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215059
• PubChem CID: 693317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2077515
• LogD (pH = 7.4): 2.2194016
• Log P: 2.2195523
• Molar Refractivity: 60.5877 cm^3
• Polarizability: 23.035475 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true