4-bromo-1-(3,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 233216
• Molecular Formular: C12H14BrN3
• Molecular Mass: 280.16366
• Monoisotopic Mass: 279.03710946
• SMILES: n1(c(c(c(n1)C)Br)N)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(c(c1N)Br)C
• InChI: InChI=1S/C12H14BrN3/c1-7-4-8(2)6-10(5-7)16-12(14)11(13)9(3)15-16/h4-6H,14H2,1-3H3
• InChIKey: AFDNSXLLALOQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04633150
• PubChem SID: 164289126
• PubChem CID: 2415712

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2436166
• LogD (pH = 7.4): 3.2463598
• Log P: 3.2463949
• Molar Refractivity: 70.6701 cm^3
• Polarizability: 26.55724 Å^3
• Polar Surface Area: 43.84 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.691

Product Information

• Purity: 95%