4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

C29H20N6O8S — CID 10189862

IUPAC4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)C1=C/C(=N/Nc2ccc(-c3ccc(/N=N/c4cn(-c5ccc(S(=O)(=O)O)cc5)nc4C(=O)O)cc3)cc2)C=CC1=O
InChIInChI=1S/C29H20N6O8S/c36-26-14-9-21(15-24(26)28(37)38)32-30-19-5-1-17(2-6-19)18-3-7-20(8-4-18)31-33-25-16-35(34-27(25)29(39)40)22-10-12-23(13-11-22)44(41,42)43/h1-16,30H,(H,37,38)(H,39,40)(H,41,42,43)/b32-21+,33-31+
InChIKeyPVHSMTIECAMZFA-AXIPGRPQSA-N
MW612.58 g/mol
LogP4.82
Rot. Bonds9

About 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 10189862) has the molecular formula C29H20N6O8S and a molecular weight of 612.58 g/mol. Its IUPAC name is 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
PubChem CID10189862
Molecular FormulaC29H20N6O8S
Molecular Weight612.58 g/mol
Exact Mass612.11
IUPAC Name4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)C1=C/C(=N/Nc2ccc(-c3ccc(/N=N/c4cn(-c5ccc(S(=O)(=O)O)cc5)nc4C(=O)O)cc3)cc2)C=CC1=O
InChIInChI=1S/C29H20N6O8S/c36-26-14-9-21(15-24(26)28(37)38)32-30-19-5-1-17(2-6-19)18-3-7-20(8-4-18)31-33-25-16-35(34-27(25)29(39)40)22-10-12-23(13-11-22)44(41,42)43/h1-16,30H,(H,37,38)(H,39,40)(H,41,42,43)/b32-21+,33-31+
InChIKeyPVHSMTIECAMZFA-AXIPGRPQSA-N
XLogP4.82
TPSA212.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 10189862) is 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is O=C(O)C1=C/C(=N/Nc2ccc(-c3ccc(/N=N/c4cn(-c5ccc(S(=O)(=O)O)cc5)nc4C(=O)O)cc3)cc2)C=CC1=O.
What is the InChIKey of 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The InChIKey is PVHSMTIECAMZFA-AXIPGRPQSA-N. The full InChI is InChI=1S/C29H20N6O8S/c36-26-14-9-21(15-24(26)28(37)38)32-30-19-5-1-17(2-6-19)18-3-7-20(8-4-18)31-33-25-16-35(34-27(25)29(39)40)22-10-12-23(13-11-22)44(41,42)43/h1-16,30H,(H,37,38)(H,39,40)(H,41,42,43)/b32-21+,33-31+.
What are the key properties of 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 612.58 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 10189862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).