3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid

C31H32N10O10S2 — CID 135626076

About 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid

3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid (PubChem CID 135626076) has the molecular formula C31H32N10O10S2 and a molecular weight of 768.79 g/mol. Its IUPAC name is 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid
• PubChem CID: 135626076
• Molecular Formula: C31H32N10O10S2
• Molecular Weight: 768.79 g/mol
• Exact Mass: 768.17
• IUPAC Name: 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid
• SMILES: Cc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3nc(CCCOc4ccc(NC(=O)CC(=O)O)cc4)nc23)c1C#N
• InChI: InChI=1S/C31H32N10O10S2/c1-17-21(16-32)29(40(37-17)22-14-20(52(45,46)47)11-12-23(22)53(48,49)50)36-35-27-28(31(2,3)4)39-41-30(27)34-24(38-41)6-5-13-51-19-9-7-18(8-10-19)33-25(42)15-26(43)44/h7-12,14,39H,5-6,13,15H2,1-4H3,(H,33,42)(H,43,44)(H,45,46,47)(H,48,49,50)/b36-35+
• InChIKey: DDDXTOFZONEELG-ULDVOPSXSA-N
• XLogP: 4.05
• TPSA: 296.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.79
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid (CID 135626076) is 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid is Cc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3nc(CCCOc4ccc(NC(=O)CC(=O)O)cc4)nc23)c1C#N.

What is the InChIKey of 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid?

The InChIKey is DDDXTOFZONEELG-ULDVOPSXSA-N. The full InChI is InChI=1S/C31H32N10O10S2/c1-17-21(16-32)29(40(37-17)22-14-20(52(45,46)47)11-12-23(22)53(48,49)50)36-35-27-28(31(2,3)4)39-41-30(27)34-24(38-41)6-5-13-51-19-9-7-18(8-10-19)33-25(42)15-26(43)44/h7-12,14,39H,5-6,13,15H2,1-4H3,(H,33,42)(H,43,44)(H,45,46,47)(H,48,49,50)/b36-35+.

What are the key properties of 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid?

3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid has a molecular weight of 768.79 g/mol, XLogP of 4.05, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 135626076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).