2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

C18H16N8O3S — CID 58120809

About 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 58120809) has the molecular formula C18H16N8O3S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

• Compound Name: 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
• PubChem CID: 58120809
• Molecular Formula: C18H16N8O3S
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.11
• IUPAC Name: 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
• SMILES: COc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1nc(C)ns1)C(C)=O
• InChI: InChI=1S/C18H16N8O3S/c1-10(27)15(17(28)22-13-6-4-5-7-14(13)29-3)23-24-16-12(8-19)9-20-26(16)18-21-11(2)25-30-18/h4-7,9,15H,1-3H3,(H,22,28)/b24-23+
• InChIKey: MWIUJDPEGZARGS-WCWDXBQESA-N
• XLogP: 2.59
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?

The IUPAC name of 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (CID 58120809) is 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.

What is the SMILES notation for 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?

The canonical SMILES for 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is COc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1nc(C)ns1)C(C)=O.

What is the InChIKey of 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?

The InChIKey is MWIUJDPEGZARGS-WCWDXBQESA-N. The full InChI is InChI=1S/C18H16N8O3S/c1-10(27)15(17(28)22-13-6-4-5-7-14(13)29-3)23-24-16-12(8-19)9-20-26(16)18-21-11(2)25-30-18/h4-7,9,15H,1-3H3,(H,22,28)/b24-23+.

What are the key properties of 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?

2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 424.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 58120809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).