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

C157H133N33O78S17 — CID 158814237

IUPAC4-[[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
SMILESCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(OCC)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.COc1cc(/N=N/c2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(NC(C)=O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.COc1cc(NNc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(OC)cc1NNc1c(S(=O)(=O)O)cc2cc(NNC3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.Cc1cc(NNc2c(S(=O)(=O)O)cc3cc(NNC4C(=O)N(c5ccc(S(=O)(=O)O)cc5)N=C4C(=O)O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1NNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C40H38N8O21S5.C40H32N8O19S4.C39H29N9O19S4.C38H34N8O19S4/c1-19-13-29(31(69-11-2-12-70(54,55)56)18-28(19)43-42-27-9-10-32(73(63,64)65)26-16-24(72(60,61)62)17-30(49)34(26)27)44-45-35-33(74(66,67)68)15-20-14-21(3-8-25(20)38(35)50)41-46-36-37(40(52)53)47-48(39(36)51)22-4-6-23(7-5-22)71(57,58)59;1-3-66-30-18-28(31(67-4-2)17-27(30)43-42-26-11-12-32(70(60,61)62)25-15-23(69(57,58)59)16-29(49)34(25)26)44-45-35-33(71(63,64)65)14-19-13-20(5-10-24(19)38(35)50)41-46-36-37(40(52)53)47-48(39(36)51)21-6-8-22(9-7-21)68(54,55)56;1-17(49)40-26-15-28(30(67-2)16-27(26)43-42-25-9-10-31(70(61,62)63)24-13-22(69(58,59)60)14-29(50)33(24)25)44-45-34-32(71(64,65)66)12-18-11-19(3-8-23(18)37(34)51)41-46-35-36(39(53)54)47-48(38(35)52)20-4-6-21(7-5-20)68(55,56)57;1-64-28-16-26(29(65-2)15-25(28)41-40-24-9-10-30(68(58,59)60)23-13-21(67(55,56)57)14-27(47)32(23)24)42-43-33-31(69(61,62)63)12-17-11-18(3-8-22(17)36(33)48)39-44-34-35(38(50)51)45-46(37(34)49)19-4-6-20(7-5-19)66(52,53)54/h3-10,13-18,36,41-46,49-50H,2,11-12H2,1H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);5-18,36,49-50H,3-4H2,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);3-16,35,50-51H,1-2H3,(H,40,49)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);3-16,34,39-44,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b;2*43-42+,45-44+,46-41+;
InChIKeyIVBKKBOTIBAWSN-PXMMWSJESA-N
MW4275.08 g/mol
LogP19.15
Rot. Bonds67

About 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

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 (PubChem CID 158814237) has the molecular formula C157H133N33O78S17 and a molecular weight of 4275.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID158814237
Molecular FormulaC157H133N33O78S17
Molecular Weight4275.08 g/mol
Exact Mass4271.27
IUPAC Name4-[[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
SMILESCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(OCC)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.COc1cc(/N=N/c2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(NC(C)=O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.COc1cc(NNc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(OC)cc1NNc1c(S(=O)(=O)O)cc2cc(NNC3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.Cc1cc(NNc2c(S(=O)(=O)O)cc3cc(NNC4C(=O)N(c5ccc(S(=O)(=O)O)cc5)N=C4C(=O)O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1NNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C40H38N8O21S5.C40H32N8O19S4.C39H29N9O19S4.C38H34N8O19S4/c1-19-13-29(31(69-11-2-12-70(54,55)56)18-28(19)43-42-27-9-10-32(73(63,64)65)26-16-24(72(60,61)62)17-30(49)34(26)27)44-45-35-33(74(66,67)68)15-20-14-21(3-8-25(20)38(35)50)41-46-36-37(40(52)53)47-48(39(36)51)22-4-6-23(7-5-22)71(57,58)59;1-3-66-30-18-28(31(67-4-2)17-27(30)43-42-26-11-12-32(70(60,61)62)25-15-23(69(57,58)59)16-29(49)34(25)26)44-45-35-33(71(63,64)65)14-19-13-20(5-10-24(19)38(35)50)41-46-36-37(40(52)53)47-48(39(36)51)21-6-8-22(9-7-21)68(54,55)56;1-17(49)40-26-15-28(30(67-2)16-27(26)43-42-25-9-10-31(70(61,62)63)24-13-22(69(58,59)60)14-29(50)33(24)25)44-45-34-32(71(64,65)66)12-18-11-19(3-8-23(18)37(34)51)41-46-35-36(39(53)54)47-48(38(35)52)20-4-6-21(7-5-20)68(55,56)57;1-64-28-16-26(29(65-2)15-25(28)41-40-24-9-10-30(68(58,59)60)23-13-21(67(55,56)57)14-27(47)32(23)24)42-43-33-31(69(61,62)63)12-17-11-18(3-8-22(17)36(33)48)39-44-34-35(38(50)51)45-46(37(34)49)19-4-6-20(7-5-19)66(52,53)54/h3-10,13-18,36,41-46,49-50H,2,11-12H2,1H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);5-18,36,49-50H,3-4H2,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);3-16,35,50-51H,1-2H3,(H,40,49)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);3-16,34,39-44,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b;2*43-42+,45-44+,46-41+;
InChIKeyIVBKKBOTIBAWSN-PXMMWSJESA-N
XLogP19.15
TPSA1743.17 Ų
H-Bond Donors42
H-Bond Acceptors85
Rotatable Bonds67
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004275.08
LogP ≤ 519.15
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1085

Analyze 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 with MolForge

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Related Compounds

4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 89159521
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
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
3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492570
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
3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492470
4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid
CID 121389231
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-[[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
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[5-methyl-2-(3-sulfopropoxy)-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194810
4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)
CID 158086889
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/N=N/c2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(OCC)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.COc1cc(/N=N/c2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(NC(C)=O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.COc1cc(NNc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(OC)cc1NNc1c(S(=O)(=O)O)cc2cc(NNC3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.Cc1cc(NNc2c(S(=O)(=O)O)cc3cc(NNC4C(=O)N(c5ccc(S(=O)(=O)O)cc5)N=C4C(=O)O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1NNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 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?
The InChIKey is IVBKKBOTIBAWSN-PXMMWSJESA-N. The full InChI is InChI=1S/C40H38N8O21S5.C40H32N8O19S4.C39H29N9O19S4.C38H34N8O19S4/c1-19-13-29(31(69-11-2-12-70(54,55)56)18-28(19)43-42-27-9-10-32(73(63,64)65)26-16-24(72(60,61)62)17-30(49)34(26)27)44-45-35-33(74(66,67)68)15-20-14-21(3-8-25(20)38(35)50)41-46-36-37(40(52)53)47-48(39(36)51)22-4-6-23(7-5-22)71(57,58)59;1-3-66-30-18-28(31(67-4-2)17-27(30)43-42-26-11-12-32(70(60,61)62)25-15-23(69(57,58)59)16-29(49)34(25)26)44-45-35-33(71(63,64)65)14-19-13-20(5-10-24(19)38(35)50)41-46-36-37(40(52)53)47-48(39(36)51)21-6-8-22(9-7-21)68(54,55)56;1-17(49)40-26-15-28(30(67-2)16-27(26)43-42-25-9-10-31(70(61,62)63)24-13-22(69(58,59)60)14-29(50)33(24)25)44-45-34-32(71(64,65)66)12-18-11-19(3-8-23(18)37(34)51)41-46-35-36(39(53)54)47-48(38(35)52)20-4-6-21(7-5-20)68(55,56)57;1-64-28-16-26(29(65-2)15-25(28)41-40-24-9-10-30(68(58,59)60)23-13-21(67(55,56)57)14-27(47)32(23)24)42-43-33-31(69(61,62)63)12-17-11-18(3-8-22(17)36(33)48)39-44-34-35(38(50)51)45-46(37(34)49)19-4-6-20(7-5-19)66(52,53)54/h3-10,13-18,36,41-46,49-50H,2,11-12H2,1H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);5-18,36,49-50H,3-4H2,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);3-16,35,50-51H,1-2H3,(H,40,49)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);3-16,34,39-44,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b;2*43-42+,45-44+,46-41+;.
What are the key properties of 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?
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 has a molecular weight of 4275.08 g/mol, XLogP of 19.15, 67 rotatable bonds, 42 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158814237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).