1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid

C30H28N6O8S — CID 71508510

IUPAC1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)C(C)C
InChIInChI=1S/C30H28N6O8S/c1-17(2)27(37)25(30(41)44-3)34-33-20-10-7-11-21(16-20)36-26(18-8-5-4-6-9-18)23(29(39)40)24(35-36)28(38)32-19-12-14-22(15-13-19)45(31,42)43/h4-17,33H,1-3H3,(H,32,38)(H,39,40)(H2,31,42,43)/b34-25+
InChIKeyWHHQKIWMIJQBPO-YQCHCMBFSA-N
MW632.66 g/mol
LogP3.30
Rot. Bonds11

About 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid

1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 71508510) has the molecular formula C30H28N6O8S and a molecular weight of 632.66 g/mol. Its IUPAC name is 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid
PubChem CID71508510
Molecular FormulaC30H28N6O8S
Molecular Weight632.66 g/mol
Exact Mass632.17
IUPAC Name1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)C(C)C
InChIInChI=1S/C30H28N6O8S/c1-17(2)27(37)25(30(41)44-3)34-33-20-10-7-11-21(16-20)36-26(18-8-5-4-6-9-18)23(29(39)40)24(35-36)28(38)32-19-12-14-22(15-13-19)45(31,42)43/h4-17,33H,1-3H3,(H,32,38)(H,39,40)(H2,31,42,43)/b34-25+
InChIKeyWHHQKIWMIJQBPO-YQCHCMBFSA-N
XLogP3.30
TPSA212.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid (CID 71508510) is 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid is COC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)C(C)C.
What is the InChIKey of 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is WHHQKIWMIJQBPO-YQCHCMBFSA-N. The full InChI is InChI=1S/C30H28N6O8S/c1-17(2)27(37)25(30(41)44-3)34-33-20-10-7-11-21(16-20)36-26(18-8-5-4-6-9-18)23(29(39)40)24(35-36)28(38)32-19-12-14-22(15-13-19)45(31,42)43/h4-17,33H,1-3H3,(H,32,38)(H,39,40)(H2,31,42,43)/b34-25+.
What are the key properties of 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid?
1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 632.66 g/mol, XLogP of 3.30, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2E)-2-(1-methoxy-4-methyl-1,3-dioxopentan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 71508510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).