3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid

C22H18N4O5S — CID 4673732

IUPAC3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H18N4O5S/c1-14-20(21(27)26(24-14)18-5-2-4-15(12-18)22(28)29)13-17-6-3-11-25(17)16-7-9-19(10-8-16)32(23,30)31/h2-13H,1H3,(H,28,29)(H2,23,30,31)
InChIKeyLIGUNESZGTWQQP-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.63
Rot. Bonds5

About 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid

3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 4673732) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
PubChem CID4673732
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H18N4O5S/c1-14-20(21(27)26(24-14)18-5-2-4-15(12-18)22(28)29)13-17-6-3-11-25(17)16-7-9-19(10-8-16)32(23,30)31/h2-13H,1H3,(H,28,29)(H2,23,30,31)
InChIKeyLIGUNESZGTWQQP-UHFFFAOYSA-N
XLogP2.63
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 22307323
ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
CID 6266416
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 21216260
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
CID 5498165
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 2189107

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid (CID 4673732) is 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is LIGUNESZGTWQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-14-20(21(27)26(24-14)18-5-2-4-15(12-18)22(28)29)13-17-6-3-11-25(17)16-7-9-19(10-8-16)32(23,30)31/h2-13H,1H3,(H,28,29)(H2,23,30,31).
What are the key properties of 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid?
3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 450.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 4673732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).