3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 239938
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1n(c(cc1c1ccc(cc1)CC)N)c1ccccc1
• Canonical SMILES: CCc1ccc(cc1)c1cc(n(n1)c1ccccc1)N
• InChI: InChI=1S/C17H17N3/c1-2-13-8-10-14(11-9-13)16-12-17(18)20(19-16)15-6-4-3-5-7-15/h3-12H,2,18H2,1H3
• InChIKey: FJEMXJKQJNWHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-ethylphenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06358652
• PubChem SID: 164295848
• PubChem CID: 2517678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.308983
• LogD (pH = 7.4): 4.310476
• Log P: 4.310495
• Molar Refractivity: 82.7798 cm^3
• Polarizability: 33.234814 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.538

Product Information

• Purity: 95%