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

• ChemBase ID: 60310
• Molecular Formular: C11H12BrN3
• Molecular Mass: 266.13708
• Monoisotopic Mass: 265.0214594
• SMILES: n1(cc(c(n1)N)Br)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cc(c(n1)N)Br
• InChI: InChI=1S/C11H12BrN3/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14-15/h2-5,7H,6H2,1H3,(H2,13,14)
• InChIKey: WAMZSABHPPNJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(4-methylphenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-amine
• Synonyms: 4-Bromo-1-(4-methylbenzyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD02254039
• PubChem SID: 162026051
• PubChem CID: 4715088

CALCULATED PROPERTIES

• Acid pKa: 19.002365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.171927
• LogD (pH = 7.4): 3.1732674
• Log P: 3.1732845
• Molar Refractivity: 77.2519 cm^3
• Polarizability: 24.160824 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false