5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

C16H13Cl3N4OS — CID 4844401

About 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 4844401) has the molecular formula C16H13Cl3N4OS and a molecular weight of 415.73 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
• PubChem CID: 4844401
• Molecular Formula: C16H13Cl3N4OS
• Molecular Weight: 415.73 g/mol
• Exact Mass: 413.99
• IUPAC Name: 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
• SMILES: Cc1cnc(NC(=O)c2c(C)nn(Cc3ccc(Cl)cc3Cl)c2Cl)s1
• InChI: InChI=1S/C16H13Cl3N4OS/c1-8-6-20-16(25-8)21-15(24)13-9(2)22-23(14(13)19)7-10-3-4-11(17)5-12(10)18/h3-6H,7H2,1-2H3,(H,20,21,24)
• InChIKey: YITBBZBHFABULD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.73
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 4844401) is 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is Cc1cnc(NC(=O)c2c(C)nn(Cc3ccc(Cl)cc3Cl)c2Cl)s1.

What is the InChIKey of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?

The InChIKey is YITBBZBHFABULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N4OS/c1-8-6-20-16(25-8)21-15(24)13-9(2)22-23(14(13)19)7-10-3-4-11(17)5-12(10)18/h3-6H,7H2,1-2H3,(H,20,21,24).

What are the key properties of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?

5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 415.73 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 4844401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).