4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid

C24H21N5O4S — CID 176508349

IUPAC4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H21N5O4S/c1-16-2-4-17(5-3-16)23-19(14-26-27-20-8-6-18(7-9-20)24(30)31)15-29(28-23)21-10-12-22(13-11-21)34(25,32)33/h2-15,27H,1H3,(H,30,31)(H2,25,32,33)/b26-14+
InChIKeyBOLIDZMFBPPYGU-VULFUBBASA-N
MW475.53 g/mol
LogP3.64
Rot. Bonds7

About 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 176508349) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID176508349
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H21N5O4S/c1-16-2-4-17(5-3-16)23-19(14-26-27-20-8-6-18(7-9-20)24(30)31)15-29(28-23)21-10-12-22(13-11-21)34(25,32)33/h2-15,27H,1H3,(H,30,31)(H2,25,32,33)/b26-14+
InChIKeyBOLIDZMFBPPYGU-VULFUBBASA-N
XLogP3.64
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-((3-(1-Benzyl-1H-pyrazol-4-yl)phenyl)sulfonamido)benzoic acid
CID 44607341
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
4-[(2E)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 9622394
2-[3-(1-Benzyl-1H-pyrazol-3-yl)-benzenesulfonylamino]-4-fluoro-benzoic acid
CID 44604808
Methyl 3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76311014
4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1342167
4-{[(1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 1342784
4-[3-(2,4-difluorophenyl)-4-[(E)-(phenylhydrazinylidene)methyl]pyrazol-1-yl]benzoic acid
CID 145983037
4-[4-[(4-Carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416094
methyl 4-({[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}amino)benzoate
CID 16022105
3-[[3-(1-Benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
CID 44607511

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid (CID 176508349) is 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid is Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is BOLIDZMFBPPYGU-VULFUBBASA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-16-2-4-17(5-3-16)23-19(14-26-27-20-8-6-18(7-9-20)24(30)31)15-29(28-23)21-10-12-22(13-11-21)34(25,32)33/h2-15,27H,1H3,(H,30,31)(H2,25,32,33)/b26-14+.
What are the key properties of 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 475.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 176508349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).