6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C27H24ClN3O5S — CID 3802549

IUPAC6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H24ClN3O5S/c1-35-23-12-9-17(13-24(23)36-2)22-15-21(30-31(22)37(3,33)34)26-25(16-7-5-4-6-8-16)19-14-18(28)10-11-20(19)29-27(26)32/h4-14,22H,15H2,1-3H3,(H,29,32)
InChIKeyZOILWPDMWFLXEX-UHFFFAOYSA-N
MW538.03 g/mol
LogP4.98
Rot. Bonds6

About 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3802549) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID3802549
Molecular FormulaC27H24ClN3O5S
Molecular Weight538.03 g/mol
Exact Mass537.11
IUPAC Name6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H24ClN3O5S/c1-35-23-12-9-17(13-24(23)36-2)22-15-21(30-31(22)37(3,33)34)26-25(16-7-5-4-6-8-16)19-14-18(28)10-11-20(19)29-27(26)32/h4-14,22H,15H2,1-3H3,(H,29,32)
InChIKeyZOILWPDMWFLXEX-UHFFFAOYSA-N
XLogP4.98
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[5-(4-methoxyphenyl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-phenylquinolin-2-ol
CID 3641543
(3Z)-6-chloro-3-[5-(2-methoxyphenyl)-1-methylsulfonylpyrazolidin-3-ylidene]-4-phenylquinolin-2-one
CID 3755563
6-Chloro-3-[5-(2,5-dimethoxyphenyl)-1-methylsulfonyl-3-pyrazolidinylidene]-4-phenyl-2-quinolinone
CID 3830086
4-(3-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid
CID 3131545
6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 4246127
6-Chloro-3-[5-(2,3-dimethoxyphenyl)-1-methylsulfonyl-3-pyrazolidinylidene]-4-phenyl-2-quinolinone
CID 4594341
3-[3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1H-quinolin-2-one
CID 136242662
4-[5-(1,3-benzodioxol-5-yl)-3-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 3714704
3-[2-acetyl-3-[4-(4-methoxyphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 155547239
1-[3-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 3607940
4-[3-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 3326689
4-benzyl-6-chloro-3-[5-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one
CID 156473857

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 3802549) is 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1OC.
What is the InChIKey of 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is ZOILWPDMWFLXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-35-23-12-9-17(13-24(23)36-2)22-15-21(30-31(22)37(3,33)34)26-25(16-7-5-4-6-8-16)19-14-18(28)10-11-20(19)29-27(26)32/h4-14,22H,15H2,1-3H3,(H,29,32).
What are the key properties of 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 538.03 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3802549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).