4-(3-bromophenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 273866
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: c1(c([nH]nc1C)N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1c(N)[nH]nc1C
• InChI: InChI=1S/C10H10BrN3/c1-6-9(10(12)14-13-6)7-3-2-4-8(11)5-7/h2-5H,1H3,(H3,12,13,14)
• InChIKey: ZKGMEKBNNPAEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(3-bromophenyl)-5-methyl-2H-pyrazol-3-amine
• Synonyms: 4-(3-bromophenyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12138992
• PubChem SID: 164329776
• PubChem CID: 43560957

CALCULATED PROPERTIES

• Acid pKa: 14.809623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0653918
• LogD (pH = 7.4): 2.0848887
• Log P: 2.085143
• Molar Refractivity: 61.0496 cm^3
• Polarizability: 23.676968 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%