4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

C44H30N12O18S4 — CID 136623954

IUPAC4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESO=COc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(/N=N/c5c(C(=O)O)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)cc3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C44H30N12O18S4/c57-23-74-41-40(43(59)56(54-41)31-13-17-33(18-14-31)76(65,66)67)52-47-27-7-5-26(6-8-27)46-48-28-9-19-34(36(21-28)77(68,69)70)24-1-3-25(4-2-24)45-49-29-10-20-35(37(22-29)78(71,72)73)50-51-38-39(44(60)61)53-55(42(38)58)30-11-15-32(16-12-30)75(62,63)64/h1-23,58-59H,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b48-46+,49-45+,51-50+,52-47+
InChIKeyLTILHNCVMVOREQ-RBHMIRPRSA-N
MW1143.06 g/mol
LogP9.02
Rot. Bonds18

About 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 136623954) has the molecular formula C44H30N12O18S4 and a molecular weight of 1143.06 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
PubChem CID136623954
Molecular FormulaC44H30N12O18S4
Molecular Weight1143.06 g/mol
Exact Mass1142.07
IUPAC Name4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESO=COc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(/N=N/c5c(C(=O)O)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)cc3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C44H30N12O18S4/c57-23-74-41-40(43(59)56(54-41)31-13-17-33(18-14-31)76(65,66)67)52-47-27-7-5-26(6-8-27)46-48-28-9-19-34(36(21-28)77(68,69)70)24-1-3-25(4-2-24)45-49-29-10-20-35(37(22-29)78(71,72)73)50-51-38-39(44(60)61)53-55(42(38)58)30-11-15-32(16-12-30)75(62,63)64/h1-23,58-59H,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b48-46+,49-45+,51-50+,52-47+
InChIKeyLTILHNCVMVOREQ-RBHMIRPRSA-N
XLogP9.02
TPSA456.06 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.06
LogP ≤ 59.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid with MolForge

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Related Compounds

2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 136646248
1-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-4-[(4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995265
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885
4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate
CID 135542300
4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 135514172
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-carboxy-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;sulfur trioxide
CID 158270988
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
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59264178
5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 135996713
1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid
CID 136628243
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136646246
2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 137006963

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 136623954) is 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is O=COc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(/N=N/c5c(C(=O)O)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)cc3)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The InChIKey is LTILHNCVMVOREQ-RBHMIRPRSA-N. The full InChI is InChI=1S/C44H30N12O18S4/c57-23-74-41-40(43(59)56(54-41)31-13-17-33(18-14-31)76(65,66)67)52-47-27-7-5-26(6-8-27)46-48-28-9-19-34(36(21-28)77(68,69)70)24-1-3-25(4-2-24)45-49-29-10-20-35(37(22-29)78(71,72)73)50-51-38-39(44(60)61)53-55(42(38)58)30-11-15-32(16-12-30)75(62,63)64/h1-23,58-59H,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b48-46+,49-45+,51-50+,52-47+.
What are the key properties of 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 1143.06 g/mol, XLogP of 9.02, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 136623954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).