N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

C22H17BrClN3O3S — CID 166135602

IUPACN-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Br)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H17BrClN3O3S/c23-17-8-12-19(13-9-17)31(29,30)26-22(28)27-14-20(15-4-2-1-3-5-15)21(25-27)16-6-10-18(24)11-7-16/h1-13,20H,14H2,(H,26,28)
InChIKeyFFADDIJJUGJMNF-UHFFFAOYSA-N
MW518.82 g/mol
LogP5.00
Rot. Bonds4

About N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 166135602) has the molecular formula C22H17BrClN3O3S and a molecular weight of 518.82 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID166135602
Molecular FormulaC22H17BrClN3O3S
Molecular Weight518.82 g/mol
Exact Mass516.99
IUPAC NameN-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Br)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H17BrClN3O3S/c23-17-8-12-19(13-9-17)31(29,30)26-22(28)27-14-20(15-4-2-1-3-5-15)21(25-27)16-6-10-18(24)11-7-16/h1-13,20H,14H2,(H,26,28)
InChIKeyFFADDIJJUGJMNF-UHFFFAOYSA-N
XLogP5.00
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 166135596
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
CID 155321429
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
5-(4-chlorophenyl)-N-cyclohexylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 135164628
2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 42607230
2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 66553204
4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
CID 169235494
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235690
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
CID 176792179

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 166135602) is N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(NS(=O)(=O)c1ccc(Br)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is FFADDIJJUGJMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O3S/c23-17-8-12-19(13-9-17)31(29,30)26-22(28)27-14-20(15-4-2-1-3-5-15)21(25-27)16-6-10-18(24)11-7-16/h1-13,20H,14H2,(H,26,28).
What are the key properties of N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 518.82 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 166135602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).