4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

C37H26N8O16S4 — CID 136606797

IUPAC4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)cc2c1O
InChIInChI=1S/C37H26N8O16S4/c1-18-12-21(38-39-22-4-2-19-13-26(63(53,54)55)17-30(27(19)15-22)64(56,57)58)6-11-29(18)41-42-32-31(65(59,60)61)14-20-3-5-23(16-28(20)35(32)46)40-43-33-34(37(48)49)44-45(36(33)47)24-7-9-25(10-8-24)62(50,51)52/h2-17,33,46H,1H3,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b39-38+,42-41+,43-40+
InChIKeyVTJMYQMUKCXOMA-FXOKBKBZSA-N
MW966.92 g/mol
LogP6.76
Rot. Bonds12

About 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 136606797) has the molecular formula C37H26N8O16S4 and a molecular weight of 966.92 g/mol. Its IUPAC name is 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID136606797
Molecular FormulaC37H26N8O16S4
Molecular Weight966.92 g/mol
Exact Mass966.03
IUPAC Name4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)cc2c1O
InChIInChI=1S/C37H26N8O16S4/c1-18-12-21(38-39-22-4-2-19-13-26(63(53,54)55)17-30(27(19)15-22)64(56,57)58)6-11-29(18)41-42-32-31(65(59,60)61)14-20-3-5-23(16-28(20)35(32)46)40-43-33-34(37(48)49)44-45(36(33)47)24-7-9-25(10-8-24)62(50,51)52/h2-17,33,46H,1H3,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b39-38+,42-41+,43-40+
InChIKeyVTJMYQMUKCXOMA-FXOKBKBZSA-N
XLogP6.76
TPSA381.84 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500966.92
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 23576684
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027
trisodium;2-[[3-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]diazenyl]-4-[(8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-1-yl)diazenyl]benzene-1,3-diolate
CID 102058857
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 135982242
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CID 20741796

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (CID 136606797) is 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is Cc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)cc2c1O.
What is the InChIKey of 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is VTJMYQMUKCXOMA-FXOKBKBZSA-N. The full InChI is InChI=1S/C37H26N8O16S4/c1-18-12-21(38-39-22-4-2-19-13-26(63(53,54)55)17-30(27(19)15-22)64(56,57)58)6-11-29(18)41-42-32-31(65(59,60)61)14-20-3-5-23(16-28(20)35(32)46)40-43-33-34(37(48)49)44-45(36(33)47)24-7-9-25(10-8-24)62(50,51)52/h2-17,33,46H,1H3,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b39-38+,42-41+,43-40+.
What are the key properties of 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 966.92 g/mol, XLogP of 6.76, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 136606797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).