1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H11ClF3N5O3S — CID 55465807

About 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55465807) has the molecular formula C20H11ClF3N5O3S and a molecular weight of 493.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 55465807
• Molecular Formula: C20H11ClF3N5O3S
• Molecular Weight: 493.85 g/mol
• Exact Mass: 493.02
• IUPAC Name: 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
• InChI: InChI=1S/C20H11ClF3N5O3S/c21-12-4-2-5-13(8-12)28-17(20(22,23)24)15(9-25-28)18(30)27-19-26-16(10-33-19)11-3-1-6-14(7-11)29(31)32/h1-10H,(H,26,27,30)
• InChIKey: ARJLFFPRDOLHQZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55465807) is 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.

What is the InChIKey of 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is ARJLFFPRDOLHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N5O3S/c21-12-4-2-5-13(8-12)28-17(20(22,23)24)15(9-25-28)18(30)27-19-26-16(10-33-19)11-3-1-6-14(7-11)29(31)32/h1-10H,(H,26,27,30).

What are the key properties of 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 493.85 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55465807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).