2-chloro-1-[4-hydroxy-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 235102
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: C1(=NN(C(C1O)c1ccc(cc1)OC)C(=O)CCl)c1c[nH]c2c1cccc2
• Canonical SMILES: ClCC(=O)N1N=C(C(C1c1ccc(cc1)OC)O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18ClN3O3/c1-27-13-8-6-12(7-9-13)19-20(26)18(23-24(19)17(25)10-21)15-11-22-16-5-3-2-4-14(15)16/h2-9,11,19-20,22,26H,10H2,1H3
• InChIKey: NBHBZOXYVBCAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-hydroxy-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-hydroxy-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol

Database IDs

• MDL Number: MFCD06357429
• PubChem SID: 164291012
• PubChem CID: 6099521

CALCULATED PROPERTIES

• Acid pKa: 13.084493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6636384
• LogD (pH = 7.4): 2.6636386
• Log P: 2.6636395
• Molar Refractivity: 102.3447 cm^3
• Polarizability: 40.48249 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%