(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole

C22H19BrN2O3S — CID 51471684

IUPAC(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O3S/c1-28-22-10-6-5-9-19(22)21-15-20(16-11-13-17(23)14-12-16)24-25(21)29(26,27)18-7-3-2-4-8-18/h2-14,21H,15H2,1H3/t21-/m0/s1
InChIKeyCHICQZWUGFWYOD-NRFANRHFSA-N
MW471.38 g/mol
LogP5.00
Rot. Bonds5

About (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole

(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole (PubChem CID 51471684) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
PubChem CID51471684
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O3S/c1-28-22-10-6-5-9-19(22)21-15-20(16-11-13-17(23)14-12-16)24-25(21)29(26,27)18-7-3-2-4-8-18/h2-14,21H,15H2,1H3/t21-/m0/s1
InChIKeyCHICQZWUGFWYOD-NRFANRHFSA-N
XLogP5.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41057032
(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 97070533
2-(benzenesulfonyl)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 86807968
5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 4080985
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7411218
2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 23800160
3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 3093842
(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703901
(3R)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 1386618
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole?
The IUPAC name of (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole (CID 51471684) is (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole is COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole?
The InChIKey is CHICQZWUGFWYOD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-28-22-10-6-5-9-19(22)21-15-20(16-11-13-17(23)14-12-16)24-25(21)29(26,27)18-7-3-2-4-8-18/h2-14,21H,15H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole?
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole has a molecular weight of 471.38 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 51471684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).