4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide

C22H19ClN4O3S — CID 22307323

IUPAC4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19ClN4O3S/c1-14-5-6-18(13-21(14)23)27-22(28)20(15(2)25-27)12-17-4-3-11-26(17)16-7-9-19(10-8-16)31(24,29)30/h3-13H,1-2H3,(H2,24,29,30)/b20-12+
InChIKeyXBRCNIRJKKWSKB-UDWIEESQSA-N
MW454.94 g/mol
LogP3.89
Rot. Bonds4

About 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide

4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 22307323) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID22307323
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19ClN4O3S/c1-14-5-6-18(13-21(14)23)27-22(28)20(15(2)25-27)12-17-4-3-11-26(17)16-7-9-19(10-8-16)31(24,29)30/h3-13H,1-2H3,(H2,24,29,30)/b20-12+
InChIKeyXBRCNIRJKKWSKB-UDWIEESQSA-N
XLogP3.89
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 4673732
ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
CID 6266416
(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 21216260
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
4-[3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2881120
4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1154578
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
4-[(4Z)-4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346606
4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 2189107
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (CID 22307323) is 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is XBRCNIRJKKWSKB-UDWIEESQSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-14-5-6-18(13-21(14)23)27-22(28)20(15(2)25-27)12-17-4-3-11-26(17)16-7-9-19(10-8-16)31(24,29)30/h3-13H,1-2H3,(H2,24,29,30)/b20-12+.
What are the key properties of 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 454.94 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22307323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).