4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid

C27H29Cl2N7O9S2 — CID 59911785

IUPAC4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)c(C)nn1-c1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C27H29Cl2N7O9S2/c1-16-20(15-30)27(36(34-16)26-21(28)13-19(14-22(26)29)47(43,44)45)33-32-23-8-7-18(12-24(23)31-17(2)37)35(10-5-6-25(38)39)9-3-4-11-46(40,41)42/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,31,37)(H,38,39)(H,40,41,42)(H,43,44,45)/b33-32+
InChIKeyIKPUVFZSWTUUCP-ULIFNZDWSA-N
MW730.61 g/mol
LogP5.32
Rot. Bonds15

About 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid

4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid (PubChem CID 59911785) has the molecular formula C27H29Cl2N7O9S2 and a molecular weight of 730.61 g/mol. Its IUPAC name is 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid
PubChem CID59911785
Molecular FormulaC27H29Cl2N7O9S2
Molecular Weight730.61 g/mol
Exact Mass729.08
IUPAC Name4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)c(C)nn1-c1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C27H29Cl2N7O9S2/c1-16-20(15-30)27(36(34-16)26-21(28)13-19(14-22(26)29)47(43,44)45)33-32-23-8-7-18(12-24(23)31-17(2)37)35(10-5-6-25(38)39)9-3-4-11-46(40,41)42/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,31,37)(H,38,39)(H,40,41,42)(H,43,44,45)/b33-32+
InChIKeyIKPUVFZSWTUUCP-ULIFNZDWSA-N
XLogP5.32
TPSA244.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.61
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid?
The IUPAC name of 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid (CID 59911785) is 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid.
What is the SMILES notation for 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid?
The canonical SMILES for 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid is CC(=O)Nc1cc(N(CCCCS(=O)(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)c(C)nn1-c1c(Cl)cc(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid?
The InChIKey is IKPUVFZSWTUUCP-ULIFNZDWSA-N. The full InChI is InChI=1S/C27H29Cl2N7O9S2/c1-16-20(15-30)27(36(34-16)26-21(28)13-19(14-22(26)29)47(43,44)45)33-32-23-8-7-18(12-24(23)31-17(2)37)35(10-5-6-25(38)39)9-3-4-11-46(40,41)42/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,31,37)(H,38,39)(H,40,41,42)(H,43,44,45)/b33-32+.
What are the key properties of 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid?
4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid has a molecular weight of 730.61 g/mol, XLogP of 5.32, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid is sourced from PubChem (CID 59911785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).