4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide

C18H13ClN4OS2 — CID 42109166

About 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide

4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide (PubChem CID 42109166) has the molecular formula C18H13ClN4OS2 and a molecular weight of 400.92 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide
• PubChem CID: 42109166
• Molecular Formula: C18H13ClN4OS2
• Molecular Weight: 400.92 g/mol
• Exact Mass: 400.02
• IUPAC Name: 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc(-c3cccs3)cs2)n1
• InChI: InChI=1S/C18H13ClN4OS2/c1-11-9-16(21-17(24)12-4-6-13(19)7-5-12)23(22-11)18-20-14(10-26-18)15-3-2-8-25-15/h2-10H,1H3,(H,21,24)
• InChIKey: HJHGVUHXTMVHQG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide (CID 42109166) is 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc(-c3cccs3)cs2)n1.

What is the InChIKey of 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?

The InChIKey is HJHGVUHXTMVHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS2/c1-11-9-16(21-17(24)12-4-6-13(19)7-5-12)23(22-11)18-20-14(10-26-18)15-3-2-8-25-15/h2-10H,1H3,(H,21,24).

What are the key properties of 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?

4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide has a molecular weight of 400.92 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 42109166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).