4-(4-bromophenyl)-3-(2-cyclohexylethyl)-1H-pyrazol-5-amine

• ChemBase ID: 267336
• Molecular Formular: C17H22BrN3
• Molecular Mass: 348.28068
• Monoisotopic Mass: 347.09970972
• SMILES: c1(c([nH]nc1CCC1CCCCC1)N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c(N)[nH]nc1CCC1CCCCC1
• InChI: InChI=1S/C17H22BrN3/c18-14-9-7-13(8-10-14)16-15(20-21-17(16)19)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H3,19,20,21)
• InChIKey: HLLRPCJRIADKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13659552
• PubChem SID: 164323246
• PubChem CID: 43335051

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.831628
• Log P: 4.8318152
• Molar Refractivity: 91.4279 cm^3
• Polarizability: 35.79625 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.774452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.817153

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 5.796

Product Information

• Purity: 95%