3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C21H22N6O6S2 — CID 59944697

About 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59944697) has the molecular formula C21H22N6O6S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 59944697
• Molecular Formula: C21H22N6O6S2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.10
• IUPAC Name: 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: CCN(C)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)O)ccc2SOOO)c(C)c1
• InChI: InChI=1S/C21H22N6O6S2/c1-5-26(4)15-6-8-18(13(2)10-15)23-24-21-17(12-22)14(3)25-27(21)19-11-16(35(29,30)31)7-9-20(19)34-33-32-28/h6-11,28H,5H2,1-4H3,(H,29,30,31)/b24-23+
• InChIKey: KJMCGIWUEVXWDE-WCWDXBQESA-N
• XLogP: 4.91
• TPSA: 162.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59944697) is 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is CCN(C)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)O)ccc2SOOO)c(C)c1.

What is the InChIKey of 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is KJMCGIWUEVXWDE-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22N6O6S2/c1-5-26(4)15-6-8-18(13(2)10-15)23-24-21-17(12-22)14(3)25-27(21)19-11-16(35(29,30)31)7-9-20(19)34-33-32-28/h6-11,28H,5H2,1-4H3,(H,29,30,31)/b24-23+.

What are the key properties of 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 518.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59944697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).