5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H19ClF3N5O4 — CID 19466281

About 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19466281) has the molecular formula C24H19ClF3N5O4 and a molecular weight of 533.89 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19466281
• Molecular Formula: C24H19ClF3N5O4
• Molecular Weight: 533.89 g/mol
• Exact Mass: 533.11
• IUPAC Name: 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)cc2n1
• InChI: InChI=1S/C24H19ClF3N5O4/c1-23(2,3)19-12-20(24(26,27)28)32-21(30-19)11-18(31-32)22(34)29-14-8-15(33(35)36)10-17(9-14)37-16-6-4-13(25)5-7-16/h4-12H,1-3H3,(H,29,34)
• InChIKey: ZBPXTFGRSLRBRO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.89
LogP ≤ 5	6.65
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 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19466281) is 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)cc2n1.

What is the InChIKey of 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is ZBPXTFGRSLRBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O4/c1-23(2,3)19-12-20(24(26,27)28)32-21(30-19)11-18(31-32)22(34)29-14-8-15(33(35)36)10-17(9-14)37-16-6-4-13(25)5-7-16/h4-12H,1-3H3,(H,29,34).

What are the key properties of 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 533.89 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19466281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).