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

C31H24BrN3O4S — CID 3093842

IUPAC3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H24BrN3O4S/c1-39-28-15-9-8-14-23(28)27-19-26(34-35(27)40(37,38)22-12-6-3-7-13-22)30-29(20-10-4-2-5-11-20)24-18-21(32)16-17-25(24)33-31(30)36/h2-18,27H,19H2,1H3,(H,33,36)
InChIKeyOXEIIVGWIPTASC-UHFFFAOYSA-N
MW614.52 g/mol
LogP6.51
Rot. Bonds6

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

3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (PubChem CID 3093842) has the molecular formula C31H24BrN3O4S and a molecular weight of 614.52 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
PubChem CID3093842
Molecular FormulaC31H24BrN3O4S
Molecular Weight614.52 g/mol
Exact Mass613.07
IUPAC Name3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H24BrN3O4S/c1-39-28-15-9-8-14-23(28)27-19-26(34-35(27)40(37,38)22-12-6-3-7-13-22)30-29(20-10-4-2-5-11-20)24-18-21(32)16-17-25(24)33-31(30)36/h2-18,27H,19H2,1H3,(H,33,36)
InChIKeyOXEIIVGWIPTASC-UHFFFAOYSA-N
XLogP6.51
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
3-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 136747863
6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135627134
3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136718248
(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 97070533
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
6-chloro-3-[(3R)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 1391447
6-bromo-3-[(3R)-2-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 137083554
2-(benzenesulfonyl)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 86807968
6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691266
(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41057032

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one (CID 3093842) is 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is COc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)=NN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
The InChIKey is OXEIIVGWIPTASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O4S/c1-39-28-15-9-8-14-23(28)27-19-26(34-35(27)40(37,38)22-12-6-3-7-13-22)30-29(20-10-4-2-5-11-20)24-18-21(32)16-17-25(24)33-31(30)36/h2-18,27H,19H2,1H3,(H,33,36).
What are the key properties of 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one?
3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one has a molecular weight of 614.52 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3093842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).