4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C36H29N9O16S3 — CID 136627537

IUPAC4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)ccc3c2O)c(OC)cc1/N=N/c1ccc(NC(C)=O)cc1S(=O)(=O)O
InChIInChI=1S/C36H29N9O16S3/c1-17(46)37-19-5-11-24(29(14-19)63(54,55)56)39-40-25-15-28(61-3)26(16-27(25)60-2)41-42-31-30(64(57,58)59)13-18-12-20(4-10-23(18)34(31)47)38-43-32-33(36(49)50)44-45(35(32)48)21-6-8-22(9-7-21)62(51,52)53/h4-16,44,47H,1-3H3,(H,37,46)(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b40-39+,42-41+,43-38+
InChIKeyUKIJMMRWVJJTOF-GPMUQRBFSA-N
MW939.88 g/mol
LogP6.68
Rot. Bonds14

About 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136627537) has the molecular formula C36H29N9O16S3 and a molecular weight of 939.88 g/mol. Its IUPAC name is 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID136627537
Molecular FormulaC36H29N9O16S3
Molecular Weight939.88 g/mol
Exact Mass939.09
IUPAC Name4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)ccc3c2O)c(OC)cc1/N=N/c1ccc(NC(C)=O)cc1S(=O)(=O)O
InChIInChI=1S/C36H29N9O16S3/c1-17(46)37-19-5-11-24(29(14-19)63(54,55)56)39-40-25-15-28(61-3)26(16-27(25)60-2)41-42-31-30(64(57,58)59)13-18-12-20(4-10-23(18)34(31)47)38-43-32-33(36(49)50)44-45(35(32)48)21-6-8-22(9-7-21)62(51,52)53/h4-16,44,47H,1-3H3,(H,37,46)(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b40-39+,42-41+,43-38+
InChIKeyUKIJMMRWVJJTOF-GPMUQRBFSA-N
XLogP6.68
TPSA380.15 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500939.88
LogP ≤ 56.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
CID 136657704
4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136649113
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 136643508
6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper
CID 135981109
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
4-[[5-hydroxy-6-[2-[2-methoxy-5-methyl-4-[[1-sulfo-5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]hydrazinyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136626641

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 136627537) is 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)ccc3c2O)c(OC)cc1/N=N/c1ccc(NC(C)=O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is UKIJMMRWVJJTOF-GPMUQRBFSA-N. The full InChI is InChI=1S/C36H29N9O16S3/c1-17(46)37-19-5-11-24(29(14-19)63(54,55)56)39-40-25-15-28(61-3)26(16-27(25)60-2)41-42-31-30(64(57,58)59)13-18-12-20(4-10-23(18)34(31)47)38-43-32-33(36(49)50)44-45(35(32)48)21-6-8-22(9-7-21)62(51,52)53/h4-16,44,47H,1-3H3,(H,37,46)(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b40-39+,42-41+,43-38+.
What are the key properties of 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 939.88 g/mol, XLogP of 6.68, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136627537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).