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

C24H23BrN2O4S — CID 4080985

IUPAC5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(OC)c(C2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H23BrN2O4S/c1-16-4-11-20(12-5-16)32(28,29)27-23(21-14-19(30-2)10-13-24(21)31-3)15-22(26-27)17-6-8-18(25)9-7-17/h4-14,23H,15H2,1-3H3
InChIKeyNOEHBVSUVTTZQF-UHFFFAOYSA-N
MW515.43 g/mol
LogP5.31
Rot. Bonds6

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

5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 4080985) has the molecular formula C24H23BrN2O4S and a molecular weight of 515.43 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID4080985
Molecular FormulaC24H23BrN2O4S
Molecular Weight515.43 g/mol
Exact Mass514.06
IUPAC Name5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(OC)c(C2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H23BrN2O4S/c1-16-4-11-20(12-5-16)32(28,29)27-23(21-14-19(30-2)10-13-24(21)31-3)15-22(26-27)17-6-8-18(25)9-7-17/h4-14,23H,15H2,1-3H3
InChIKeyNOEHBVSUVTTZQF-UHFFFAOYSA-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

3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3704662
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41057032
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684
3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 4309682
(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 97070533
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
(3R)-2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazole
CID 97309678
3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86819979
(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 99797660
3-(2,5-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86820226

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 4080985) is 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is COc1ccc(OC)c(C2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is NOEHBVSUVTTZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O4S/c1-16-4-11-20(12-5-16)32(28,29)27-23(21-14-19(30-2)10-13-24(21)31-3)15-22(26-27)17-6-8-18(25)9-7-17/h4-14,23H,15H2,1-3H3.
What are the key properties of 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
5-(4-bromophenyl)-3-(2,5-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 5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 4080985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).