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

C22H18Br2N2O2S — CID 98257278

IUPAC(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18Br2N2O2S/c1-15-5-11-20(12-6-15)29(27,28)26-22(16-7-9-18(23)10-8-16)14-21(25-26)17-3-2-4-19(24)13-17/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyLKGVSEVBFPYQAB-QFIPXVFZSA-N
MW534.27 g/mol
LogP6.06
Rot. Bonds4

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

(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 98257278) has the molecular formula C22H18Br2N2O2S and a molecular weight of 534.27 g/mol. Its IUPAC name is (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID98257278
Molecular FormulaC22H18Br2N2O2S
Molecular Weight534.27 g/mol
Exact Mass531.95
IUPAC Name(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18Br2N2O2S/c1-15-5-11-20(12-6-15)29(27,28)26-22(16-7-9-18(23)10-8-16)14-21(25-26)17-3-2-4-19(24)13-17/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyLKGVSEVBFPYQAB-QFIPXVFZSA-N
XLogP6.06
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 97070533
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
N-[3-[(3R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043538
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41057032
N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543106
N-[3-[(3R)-2-(3-fluorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801351
5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 4080985
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 98257278) is (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is Cc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is LKGVSEVBFPYQAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18Br2N2O2S/c1-15-5-11-20(12-6-15)29(27,28)26-22(16-7-9-18(23)10-8-16)14-21(25-26)17-3-2-4-19(24)13-17/h2-13,22H,14H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 534.27 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 98257278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).