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

C21H14F3N5O3S — CID 90448775

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

1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 90448775) has the molecular formula C21H14F3N5O3S and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
• PubChem CID: 90448775
• Molecular Formula: C21H14F3N5O3S
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.08
• IUPAC Name: 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C21H14F3N5O3S/c22-21(23,24)14-6-4-13(5-7-14)10-17-12-25-20(33-17)26-19(30)18-8-9-28(27-18)15-2-1-3-16(11-15)29(31)32/h1-9,11-12H,10H2,(H,25,26,30)
• InChIKey: NQCYVRKGOMJPKT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	5.10
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-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (CID 90448775) is 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.

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

The InChIKey is NQCYVRKGOMJPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3S/c22-21(23,24)14-6-4-13(5-7-14)10-17-12-25-20(33-17)26-19(30)18-8-9-28(27-18)15-2-1-3-16(11-15)29(31)32/h1-9,11-12H,10H2,(H,25,26,30).

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

1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90448775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).