4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

C38H32N8O20S3 — CID 143054069

IUPAC4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCOc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)c(/N=N/C5C(=O)N(c6ccc(S(=O)(=O)O)cc6)N=C5C(=O)O)ccc4c3O)cc2O/C=C/O)c(C(O)O)c1
InChIInChI=1S/C38H32N8O20S3/c1-64-19-4-8-24(23(14-19)37(51)52)39-41-26-16-29(66-13-11-48)27(17-28(26)65-12-10-47)42-43-31-30(68(58,59)60)15-22-21(34(31)49)7-9-25(35(22)69(61,62)63)40-44-32-33(38(53)54)45-46(36(32)50)18-2-5-20(6-3-18)67(55,56)57/h2-10,12,14-17,32,37,47-49,51-52H,11,13H2,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b12-10+,41-39+,43-42+,44-40+
InChIKeyWQGDGDPHYIQWTM-PTXJHOIZSA-N
MW1016.91 g/mol
LogP4.83
Rot. Bonds18

About 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 143054069) has the molecular formula C38H32N8O20S3 and a molecular weight of 1016.91 g/mol. Its IUPAC name is 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID143054069
Molecular FormulaC38H32N8O20S3
Molecular Weight1016.91 g/mol
Exact Mass1016.09
IUPAC Name4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCOc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)c(/N=N/C5C(=O)N(c6ccc(S(=O)(=O)O)cc6)N=C5C(=O)O)ccc4c3O)cc2O/C=C/O)c(C(O)O)c1
InChIInChI=1S/C38H32N8O20S3/c1-64-19-4-8-24(23(14-19)37(51)52)39-41-26-16-29(66-13-11-48)27(17-28(26)65-12-10-47)42-43-31-30(68(58,59)60)15-22-21(34(31)49)7-9-25(35(22)69(61,62)63)40-44-32-33(38(53)54)45-46(36(32)50)18-2-5-20(6-3-18)67(55,56)57/h2-10,12,14-17,32,37,47-49,51-52H,11,13H2,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b12-10+,41-39+,43-42+,44-40+
InChIKeyWQGDGDPHYIQWTM-PTXJHOIZSA-N
XLogP4.83
TPSA436.08 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.91
LogP ≤ 54.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid with MolForge

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Related Compounds

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
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-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate
CID 136612688
4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 136502108
4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-1-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxypyrazole-3-carboxylic acid
CID 135995270
2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 135995261
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
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
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
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
4-[[6-[[5-acetamido-4-[(8-hydroxy-4,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid;4-[[6-[[2,5-diethoxy-4-[(8-hydroxy-4,6-disulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid;4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid;4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-5-methyl-2-(3-sulfopropoxy)phenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 158814237
6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 142007649

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (CID 143054069) is 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)c(/N=N/C5C(=O)N(c6ccc(S(=O)(=O)O)cc6)N=C5C(=O)O)ccc4c3O)cc2O/C=C/O)c(C(O)O)c1.
What is the InChIKey of 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is WQGDGDPHYIQWTM-PTXJHOIZSA-N. The full InChI is InChI=1S/C38H32N8O20S3/c1-64-19-4-8-24(23(14-19)37(51)52)39-41-26-16-29(66-13-11-48)27(17-28(26)65-12-10-47)42-43-31-30(68(58,59)60)15-22-21(34(31)49)7-9-25(35(22)69(61,62)63)40-44-32-33(38(53)54)45-46(36(32)50)18-2-5-20(6-3-18)67(55,56)57/h2-10,12,14-17,32,37,47-49,51-52H,11,13H2,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b12-10+,41-39+,43-42+,44-40+.
What are the key properties of 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 1016.91 g/mol, XLogP of 4.83, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 143054069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).