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

C26H22ClN3O4S — CID 3755563

IUPAC6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1S(C)(=O)=O
InChIInChI=1S/C26H22ClN3O4S/c1-34-23-11-7-6-10-18(23)22-15-21(29-30(22)35(2,32)33)25-24(16-8-4-3-5-9-16)19-14-17(27)12-13-20(19)28-26(25)31/h3-14,22H,15H2,1-2H3,(H,28,31)
InChIKeyHMQDJIYNQXROAK-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.97
Rot. Bonds5

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

6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3755563) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID3755563
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1S(C)(=O)=O
InChIInChI=1S/C26H22ClN3O4S/c1-34-23-11-7-6-10-18(23)22-15-21(29-30(22)35(2,32)33)25-24(16-8-4-3-5-9-16)19-14-17(27)12-13-20(19)28-26(25)31/h3-14,22H,15H2,1-2H3,(H,28,31)
InChIKeyHMQDJIYNQXROAK-UHFFFAOYSA-N
XLogP4.97
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3,4-dimethoxyphenyl)-1-methylsulfonylpyrazolidin-3-ylidene]-4-phenylquinolin-2-one
CID 3802549
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-[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
6-chloro-3-(1-(2-methoxy-2-phenylacetyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)-4-phenylquinolin-2(1H)-one
CID 3437242
4-[5-[6-chloro-4-(4-methoxyphenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156473810
4-benzyl-6-chloro-3-[5-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one
CID 156473857
6-chloro-3-[5-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-phenyl-1H-quinolin-2-one
CID 156484264

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 3755563) is 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1S(C)(=O)=O.
What is the InChIKey of 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is HMQDJIYNQXROAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-34-23-11-7-6-10-18(23)22-15-21(29-30(22)35(2,32)33)25-24(16-8-4-3-5-9-16)19-14-17(27)12-13-20(19)28-26(25)31/h3-14,22H,15H2,1-2H3,(H,28,31).
What are the key properties of 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 508.00 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3755563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).