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

• ChemBase ID: 122235
• Molecular Formular: C12H14BrN3
• Molecular Mass: 280.16366
• Monoisotopic Mass: 279.03710946
• SMILES: n1(nc(c(c1C)N)C)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H14BrN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3
• InChIKey: ISCVDXHEVQURAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216588
• PubChem CID: 3455150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3954206
• LogD (pH = 7.4): 2.3963256
• Log P: 2.3963373
• Molar Refractivity: 81.6384 cm^3
• Polarizability: 25.901102 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true