1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide

C18H19N5O4S2 — CID 17016068

About 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 17016068) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
• PubChem CID: 17016068
• Molecular Formula: C18H19N5O4S2
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.09
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3nnc(C)s3)nn2C2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C18H19N5O4S2/c1-11-20-21-18(28-11)19-17(24)15-9-16(12-3-5-14(27-2)6-4-12)23(22-15)13-7-8-29(25,26)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,21,24)
• InChIKey: OQXOXXRBHVEGOB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (CID 17016068) is 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nnc(C)s3)nn2C2CCS(=O)(=O)C2)cc1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The InChIKey is OQXOXXRBHVEGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-11-20-21-18(28-11)19-17(24)15-9-16(12-3-5-14(27-2)6-4-12)23(22-15)13-7-8-29(25,26)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,21,24).

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 17016068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).