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

C38H30N8O17S4 — CID 136626641

IUPAC4-[[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
SMILESCOc1cc(/N=N/c2ccc3c(SOOO)cccc3c2S(=O)(=O)O)c(C)cc1NNc1c(SOOO)cc2cc(/N=N/c3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)ccc2c1O
InChIInChI=1S/C38H30N8O17S4/c1-18-14-28(29(59-2)17-27(18)41-40-26-13-12-24-25(36(26)67(56,57)58)4-3-5-30(24)64-62-60-51)42-43-32-31(65-63-61-52)16-19-15-20(6-11-23(19)35(32)47)39-44-33-34(38(49)50)45-46(37(33)48)21-7-9-22(10-8-21)66(53,54)55/h3-17,42-43,45,47,51-52H,1-2H3,(H,49,50)(H,53,54,55)(H,56,57,58)/b41-40+,44-39+
InChIKeyMCQQNMLQKJDXAG-ZBQITKCLSA-N
MW998.96 g/mol
LogP8.81
Rot. Bonds18

About 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

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 (PubChem CID 136626641) has the molecular formula C38H30N8O17S4 and a molecular weight of 998.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID136626641
Molecular FormulaC38H30N8O17S4
Molecular Weight998.96 g/mol
Exact Mass998.06
IUPAC Name4-[[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
SMILESCOc1cc(/N=N/c2ccc3c(SOOO)cccc3c2S(=O)(=O)O)c(C)cc1NNc1c(SOOO)cc2cc(/N=N/c3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)ccc2c1O
InChIInChI=1S/C38H30N8O17S4/c1-18-14-28(29(59-2)17-27(18)41-40-26-13-12-24-25(36(26)67(56,57)58)4-3-5-30(24)64-62-60-51)42-43-32-31(65-63-61-52)16-19-15-20(6-11-23(19)35(32)47)39-44-33-34(38(49)50)45-46(37(33)48)21-7-9-22(10-8-21)66(53,54)55/h3-17,42-43,45,47,51-52H,1-2H3,(H,49,50)(H,53,54,55)(H,56,57,58)/b41-40+,44-39+
InChIKeyMCQQNMLQKJDXAG-ZBQITKCLSA-N
XLogP8.81
TPSA364.17 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.96
LogP ≤ 58.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
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-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 136610843
4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136610811
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
2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 136656877
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 91480231
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 158952069
4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136655015
ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
CID 160903033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2ccc3c(SOOO)cccc3c2S(=O)(=O)O)c(C)cc1NNc1c(SOOO)cc2cc(/N=N/c3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)ccc2c1O.
What is the InChIKey of 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?
The InChIKey is MCQQNMLQKJDXAG-ZBQITKCLSA-N. The full InChI is InChI=1S/C38H30N8O17S4/c1-18-14-28(29(59-2)17-27(18)41-40-26-13-12-24-25(36(26)67(56,57)58)4-3-5-30(24)64-62-60-51)42-43-32-31(65-63-61-52)16-19-15-20(6-11-23(19)35(32)47)39-44-33-34(38(49)50)45-46(37(33)48)21-7-9-22(10-8-21)66(53,54)55/h3-17,42-43,45,47,51-52H,1-2H3,(H,49,50)(H,53,54,55)(H,56,57,58)/b41-40+,44-39+.
What are the key properties of 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?
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 has a molecular weight of 998.96 g/mol, XLogP of 8.81, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136626641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).