(3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole

C19H21BrN2O2S — CID 41209444

IUPAC(3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C19H21BrN2O2S/c1-19(2,3)18-13-17(14-9-11-15(20)12-10-14)22(21-18)25(23,24)16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3/t17-/m1/s1
InChIKeySLFDUPAKWWBXIX-QGZVFWFLSA-N
MW421.36 g/mol
LogP4.99
Rot. Bonds3

About (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole

(3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole (PubChem CID 41209444) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole
PubChem CID41209444
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name(3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C19H21BrN2O2S/c1-19(2,3)18-13-17(14-9-11-15(20)12-10-14)22(21-18)25(23,24)16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3/t17-/m1/s1
InChIKeySLFDUPAKWWBXIX-QGZVFWFLSA-N
XLogP4.99
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 98257278
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684
2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 135971401
(3R)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 41056967
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
6-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 17497982
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
N-[4-[(3R)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41029681
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole?
The IUPAC name of (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole (CID 41209444) is (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole?
The canonical SMILES for (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole is CC(C)(C)C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole?
The InChIKey is SLFDUPAKWWBXIX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-19(2,3)18-13-17(14-9-11-15(20)12-10-14)22(21-18)25(23,24)16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3/t17-/m1/s1.
What are the key properties of (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole?
(3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole has a molecular weight of 421.36 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole is sourced from PubChem (CID 41209444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).