3-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1H-pyrazol-5-ol

• ChemBase ID: 270276
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c1(c(n[nH]c1O)c1c(O)cccc1)C(C[N+](=O)[O-])c1ccc(cc1)C
• Canonical SMILES: [O-][N+](=O)CC(c1c(O)[nH]nc1c1ccccc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H17N3O4/c1-11-6-8-12(9-7-11)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)
• InChIKey: OMJOHIRNKHTCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-2H-pyrazol-3-ol
• Synonyms: 3-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD04154006
• PubChem SID: 164326186
• PubChem CID: 3548178

CALCULATED PROPERTIES

• Acid pKa: 4.4869394
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9099658
• LogD (pH = 7.4): 2.2367036
• Log P: 3.8642871
• Molar Refractivity: 93.2297 cm^3
• Polarizability: 36.236416 Å^3
• Polar Surface Area: 114.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%