(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole

C24H23BrN2O4S — CID 41057032

IUPAC(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC
InChIInChI=1S/C24H23BrN2O4S/c1-16-7-13-19(14-8-16)32(28,29)27-22(20-5-4-6-23(30-2)24(20)31-3)15-21(26-27)17-9-11-18(25)12-10-17/h4-14,22H,15H2,1-3H3/t22-/m0/s1
InChIKeyLJTCBZPMLWEVER-QFIPXVFZSA-N
MW515.43 g/mol
LogP5.31
Rot. Bonds6

About (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole

(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 41057032) has the molecular formula C24H23BrN2O4S and a molecular weight of 515.43 g/mol. Its IUPAC name is (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID41057032
Molecular FormulaC24H23BrN2O4S
Molecular Weight515.43 g/mol
Exact Mass514.06
IUPAC Name(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC
InChIInChI=1S/C24H23BrN2O4S/c1-16-7-13-19(14-8-16)32(28,29)27-22(20-5-4-6-23(30-2)24(20)31-3)15-21(26-27)17-9-11-18(25)12-10-17/h4-14,22H,15H2,1-3H3/t22-/m0/s1
InChIKeyLJTCBZPMLWEVER-QFIPXVFZSA-N
XLogP5.31
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684
(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 97070533
5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 4080985
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole
CID 139528327
(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703901
(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 98257278
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
2-(benzenesulfonyl)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 3703807
5-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]quinoxaline
CID 51701428
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 41057032) is (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC.
What is the InChIKey of (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is LJTCBZPMLWEVER-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23BrN2O4S/c1-16-7-13-19(14-8-16)32(28,29)27-22(20-5-4-6-23(30-2)24(20)31-3)15-21(26-27)17-9-11-18(25)12-10-17/h4-14,22H,15H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 515.43 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 41057032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).