4-(4-bromophenyl)-1,3-dimethyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 270616
• Molecular Formular: C11H13BrClN3
• Molecular Mass: 302.59802
• Monoisotopic Mass: 300.99813711
• SMILES: c1(c(n(nc1C)C)N)c1ccc(cc1)Br.Cl
• Canonical SMILES: Brc1ccc(cc1)c1c(C)nn(c1N)C.Cl
• InChI: InChI=1S/C11H12BrN3.ClH/c1-7-10(11(13)15(2)14-7)8-3-5-9(12)6-4-8;/h3-6H,13H2,1-2H3;1H
• InChIKey: NKQQUIJARLBWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,3-dimethyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 4-(4-bromophenyl)-2,5-dimethylpyrazol-3-amine hydrochloride
• Synonyms: 4-(4-bromophenyl)-1,3-dimethyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD17480437
• PubChem SID: 164326526
• PubChem CID: 50988501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.19432
• LogD (pH = 7.4): 2.2086334
• Log P: 2.2088192
• Molar Refractivity: 76.2656 cm^3
• Polarizability: 25.429222 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%