4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid

C52H34Cl4N18O18S4 — CID 102267700

IUPAC4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccccc2Cl)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccccc8Cl)N=C7C(=O)O)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1S(=O)(=O)O
InChIInChI=1S/C52H34Cl4N18O18S4/c53-29-5-1-3-7-33(29)73-43(75)39(41(71-73)45(77)78)69-67-31-19-25(15-17-35(31)93(81,82)83)57-49-61-47(55)63-51(65-49)59-27-13-11-23(37(21-27)95(87,88)89)9-10-24-12-14-28(22-38(24)96(90,91)92)60-52-64-48(56)62-50(66-52)58-26-16-18-36(94(84,85)86)32(20-26)68-70-40-42(46(79)80)72-74(44(40)76)34-8-4-2-6-30(34)54/h1-22,39-40H,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H2,57,59,61,63,65)(H2,58,60,62,64,66)/b10-9+,69-67+,70-68+
InChIKeyMGOBIAJFBIARHG-JYDJSTINSA-N
MW1469.03 g/mol
LogP6.37
Rot. Bonds18

About 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid

4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 102267700) has the molecular formula C52H34Cl4N18O18S4 and a molecular weight of 1469.03 g/mol. Its IUPAC name is 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID102267700
Molecular FormulaC52H34Cl4N18O18S4
Molecular Weight1469.03 g/mol
Exact Mass1465.99
IUPAC Name4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccccc2Cl)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccccc8Cl)N=C7C(=O)O)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1S(=O)(=O)O
InChIInChI=1S/C52H34Cl4N18O18S4/c53-29-5-1-3-7-33(29)73-43(75)39(41(71-73)45(77)78)69-67-31-19-25(15-17-35(31)93(81,82)83)57-49-61-47(55)63-51(65-49)59-27-13-11-23(37(21-27)95(87,88)89)9-10-24-12-14-28(22-38(24)96(90,91)92)60-52-64-48(56)62-50(66-52)58-26-16-18-36(94(84,85)86)32(20-26)68-70-40-42(46(79)80)72-74(44(40)76)34-8-4-2-6-30(34)54/h1-22,39-40H,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H2,57,59,61,63,65)(H2,58,60,62,64,66)/b10-9+,69-67+,70-68+
InChIKeyMGOBIAJFBIARHG-JYDJSTINSA-N
XLogP6.37
TPSA545.24 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001469.03
LogP ≤ 56.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid (CID 102267700) is 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccccc2Cl)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccccc8Cl)N=C7C(=O)O)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1S(=O)(=O)O.
What is the InChIKey of 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is MGOBIAJFBIARHG-JYDJSTINSA-N. The full InChI is InChI=1S/C52H34Cl4N18O18S4/c53-29-5-1-3-7-33(29)73-43(75)39(41(71-73)45(77)78)69-67-31-19-25(15-17-35(31)93(81,82)83)57-49-61-47(55)63-51(65-49)59-27-13-11-23(37(21-27)95(87,88)89)9-10-24-12-14-28(22-38(24)96(90,91)92)60-52-64-48(56)62-50(66-52)58-26-16-18-36(94(84,85)86)32(20-26)68-70-40-42(46(79)80)72-74(44(40)76)34-8-4-2-6-30(34)54/h1-22,39-40H,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H2,57,59,61,63,65)(H2,58,60,62,64,66)/b10-9+,69-67+,70-68+.
What are the key properties of 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 1469.03 g/mol, XLogP of 6.37, 18 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 102267700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).