1-(3-bromophenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 255941
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1(c(cc(n1)C)N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1nc(cc1N)C
• InChI: InChI=1S/C10H10BrN3/c1-7-5-10(12)14(13-7)9-4-2-3-8(11)6-9/h2-6H,12H2,1H3
• InChIKey: ZNIAENRPUGQHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(3-bromophenyl)-5-methylpyrazol-3-amine
• Synonyms: 1-(3-bromophenyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08444661
• PubChem SID: 164311851
• PubChem CID: 16228125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2077613
• LogD (pH = 7.4): 2.2194018
• Log P: 2.2195523
• Molar Refractivity: 60.5877 cm^3
• Polarizability: 23.03639 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%