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

• ChemBase ID: 122350
• Molecular Formular: C10H9Br2N3
• Molecular Mass: 331.00656
• Monoisotopic Mass: 328.9163213
• SMILES: c1(c(nn(c1)Cc1ccc(Br)cc1)N)Br
• Canonical SMILES: Brc1ccc(cc1)Cn1nc(c(c1)Br)N
• InChI: InChI=1S/C10H9Br2N3/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14-15/h1-4,6H,5H2,(H2,13,14)
• InChIKey: RELXPRZZRBQDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216703
• PubChem CID: 7176033

CALCULATED PROPERTIES

• Acid pKa: 19.002365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4272583
• LogD (pH = 7.4): 3.4285986
• Log P: 3.4286158
• Molar Refractivity: 79.8335 cm^3
• Polarizability: 25.42298 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true