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

C27H24ClN3O5S — CID 4594341

IUPAC6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1cccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)c1OC
InChIInChI=1S/C27H24ClN3O5S/c1-35-23-11-7-10-18(26(23)36-2)22-15-21(30-31(22)37(3,33)34)25-24(16-8-5-4-6-9-16)19-14-17(28)12-13-20(19)29-27(25)32/h4-14,22H,15H2,1-3H3,(H,29,32)
InChIKeyUJXSFYFASSWSEQ-UHFFFAOYSA-N
MW538.03 g/mol
LogP4.98
Rot. Bonds6

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

6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 4594341) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID4594341
Molecular FormulaC27H24ClN3O5S
Molecular Weight538.03 g/mol
Exact Mass537.11
IUPAC Name6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1cccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)c1OC
InChIInChI=1S/C27H24ClN3O5S/c1-35-23-11-7-10-18(26(23)36-2)22-15-21(30-31(22)37(3,33)34)25-24(16-8-5-4-6-9-16)19-14-17(28)12-13-20(19)29-27(25)32/h4-14,22H,15H2,1-3H3,(H,29,32)
InChIKeyUJXSFYFASSWSEQ-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 4594341) is 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1cccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)c1OC.
What is the InChIKey of 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is UJXSFYFASSWSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-35-23-11-7-10-18(26(23)36-2)22-15-21(30-31(22)37(3,33)34)25-24(16-8-5-4-6-9-16)19-14-17(28)12-13-20(19)29-27(25)32/h4-14,22H,15H2,1-3H3,(H,29,32).
What are the key properties of 6-chloro-3-[3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(2,3-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-(2,3-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 4594341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).