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

C23H21BrN2O3S — CID 97070533

IUPAC(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccccc1[C@@H]1CC(c2cccc(Br)c2)=NN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-16-10-12-19(13-11-16)30(27,28)26-22(20-8-3-4-9-23(20)29-2)15-21(25-26)17-6-5-7-18(24)14-17/h3-14,22H,15H2,1-2H3/t22-/m0/s1
InChIKeyZRQUUUVOYROIIH-QFIPXVFZSA-N
MW485.40 g/mol
LogP5.31
Rot. Bonds5

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

(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 97070533) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID97070533
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccccc1[C@@H]1CC(c2cccc(Br)c2)=NN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-16-10-12-19(13-11-16)30(27,28)26-22(20-8-3-4-9-23(20)29-2)15-21(25-26)17-6-5-7-18(24)14-17/h3-14,22H,15H2,1-2H3/t22-/m0/s1
InChIKeyZRQUUUVOYROIIH-QFIPXVFZSA-N
XLogP5.31
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.31
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
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684
(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41057032
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 98257278
2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 23800160
5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 4080985
(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703901
3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3704662
3-[2-(benzenesulfonyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-phenyl-1H-quinolin-2-one
CID 3093842
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
2-(benzenesulfonyl)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 86807968

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 97070533) is (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is COc1ccccc1[C@@H]1CC(c2cccc(Br)c2)=NN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is ZRQUUUVOYROIIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-16-10-12-19(13-11-16)30(27,28)26-22(20-8-3-4-9-23(20)29-2)15-21(25-26)17-6-5-7-18(24)14-17/h3-14,22H,15H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 485.40 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 97070533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).