4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C27H22N6O10S2 — CID 11388408

IUPAC4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESNC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\C=C\C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(N)=O
InChIInChI=1S/C27H22N6O10S2/c28-24(34)22-20(26(36)32(30-22)16-8-12-18(13-9-16)44(38,39)40)6-4-2-1-3-5-7-21-23(25(29)35)31-33(27(21)37)17-10-14-19(15-11-17)45(41,42)43/h1-15,20H,(H2,28,34)(H2,29,35)(H,38,39,40)(H,41,42,43)/b2-1+,5-3+,6-4+,21-7-
InChIKeyGXMLTPQDBUVUGB-OOHWUDOBSA-N
MW654.64 g/mol
LogP0.47
Rot. Bonds10

About 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 11388408) has the molecular formula C27H22N6O10S2 and a molecular weight of 654.64 g/mol. Its IUPAC name is 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID11388408
Molecular FormulaC27H22N6O10S2
Molecular Weight654.64 g/mol
Exact Mass654.08
IUPAC Name4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESNC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\C=C\C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(N)=O
InChIInChI=1S/C27H22N6O10S2/c28-24(34)22-20(26(36)32(30-22)16-8-12-18(13-9-16)44(38,39)40)6-4-2-1-3-5-7-21-23(25(29)35)31-33(27(21)37)17-10-14-19(15-11-17)45(41,42)43/h1-15,20H,(H2,28,34)(H2,29,35)(H,38,39,40)(H,41,42,43)/b2-1+,5-3+,6-4+,21-7-
InChIKeyGXMLTPQDBUVUGB-OOHWUDOBSA-N
XLogP0.47
TPSA260.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.64
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic 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

5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid
CID 11308915
sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
CID 101307897
(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 7053700
[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium
CID 143578396
(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59894120
4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156
4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 72583515
4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane
CID 173269693
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
Acid Yellow 23 Aluminium lake
CID 56843209
4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate
CID 59157153
4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 58445783

Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 11388408) is 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is NC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\C=C\C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(N)=O.
What is the InChIKey of 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is GXMLTPQDBUVUGB-OOHWUDOBSA-N. The full InChI is InChI=1S/C27H22N6O10S2/c28-24(34)22-20(26(36)32(30-22)16-8-12-18(13-9-16)44(38,39)40)6-4-2-1-3-5-7-21-23(25(29)35)31-33(27(21)37)17-10-14-19(15-11-17)45(41,42)43/h1-15,20H,(H2,28,34)(H2,29,35)(H,38,39,40)(H,41,42,43)/b2-1+,5-3+,6-4+,21-7-.
What are the key properties of 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 654.64 g/mol, XLogP of 0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 11388408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).