N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H10ClF3N8O2S — CID 176517949

About N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 176517949) has the molecular formula C20H10ClF3N8O2S and a molecular weight of 518.87 g/mol. Its IUPAC name is N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 176517949
• Molecular Formula: C20H10ClF3N8O2S
• Molecular Weight: 518.87 g/mol
• Exact Mass: 518.03
• IUPAC Name: N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C=C1NC=Cc2c1cccc2-n1ncc(C(=O)Nc2nc(-n3cncn3)c(Cl)s2)c1C(F)(F)F
• InChI: InChI=1S/C20H10ClF3N8O2S/c21-16-17(31-9-25-8-28-31)29-19(35-16)30-18(34)12-6-27-32(15(12)20(22,23)24)14-3-1-2-10-11(14)4-5-26-13(10)7-33/h1-6,8-9,26H,(H,29,30,34)
• InChIKey: AECKTROUPRHYCU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.87
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 176517949) is N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C=C1NC=Cc2c1cccc2-n1ncc(C(=O)Nc2nc(-n3cncn3)c(Cl)s2)c1C(F)(F)F.

What is the InChIKey of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is AECKTROUPRHYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF3N8O2S/c21-16-17(31-9-25-8-28-31)29-19(35-16)30-18(34)12-6-27-32(15(12)20(22,23)24)14-3-1-2-10-11(14)4-5-26-13(10)7-33/h1-6,8-9,26H,(H,29,30,34).

What are the key properties of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 518.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 176517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).