4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid

C32H22N10O12S2 — CID 135499308

IUPAC4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccn2)c(O)c1/N=N/c1ccc(/C=C\c2ccc(/N=N/c3c(C(=O)O)nn(-c4ccccn4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H22N10O12S2/c43-29-25(27(31(45)46)39-41(29)23-5-1-3-13-33-23)37-35-19-11-9-17(21(15-19)55(49,50)51)7-8-18-10-12-20(16-22(18)56(52,53)54)36-38-26-28(32(47)48)40-42(30(26)44)24-6-2-4-14-34-24/h1-16,43-44H,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)/b8-7-,37-35+,38-36+
InChIKeyICFIMEYKMSQUAO-ZWGVGILOSA-N
MW802.72 g/mol
LogP5.15
Rot. Bonds12

About 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid

4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid (PubChem CID 135499308) has the molecular formula C32H22N10O12S2 and a molecular weight of 802.72 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid
PubChem CID135499308
Molecular FormulaC32H22N10O12S2
Molecular Weight802.72 g/mol
Exact Mass802.09
IUPAC Name4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccn2)c(O)c1/N=N/c1ccc(/C=C\c2ccc(/N=N/c3c(C(=O)O)nn(-c4ccccn4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H22N10O12S2/c43-29-25(27(31(45)46)39-41(29)23-5-1-3-13-33-23)37-35-19-11-9-17(21(15-19)55(49,50)51)7-8-18-10-12-20(16-22(18)56(52,53)54)36-38-26-28(32(47)48)40-42(30(26)44)24-6-2-4-14-34-24/h1-16,43-44H,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)/b8-7-,37-35+,38-36+
InChIKeyICFIMEYKMSQUAO-ZWGVGILOSA-N
XLogP5.15
TPSA334.66 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500802.72
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid (CID 135499308) is 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccn2)c(O)c1/N=N/c1ccc(/C=C\c2ccc(/N=N/c3c(C(=O)O)nn(-c4ccccn4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid?
The InChIKey is ICFIMEYKMSQUAO-ZWGVGILOSA-N. The full InChI is InChI=1S/C32H22N10O12S2/c43-29-25(27(31(45)46)39-41(29)23-5-1-3-13-33-23)37-35-19-11-9-17(21(15-19)55(49,50)51)7-8-18-10-12-20(16-22(18)56(52,53)54)36-38-26-28(32(47)48)40-42(30(26)44)24-6-2-4-14-34-24/h1-16,43-44H,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)/b8-7-,37-35+,38-36+.
What are the key properties of 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid?
4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid has a molecular weight of 802.72 g/mol, XLogP of 5.15, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 135499308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).