[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H12ClF3N6O4 — CID 19298183

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 19298183) has the molecular formula C21H12ClF3N6O4 and a molecular weight of 504.81 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 19298183
• Molecular Formula: C21H12ClF3N6O4
• Molecular Weight: 504.81 g/mol
• Exact Mass: 504.06
• IUPAC Name: [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: N/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H12ClF3N6O4/c22-13-5-1-11(2-6-13)15-9-17(21(23,24)25)30-18(27-15)10-16(28-30)20(32)35-29-19(26)12-3-7-14(8-4-12)31(33)34/h1-10H,(H2,26,29)
• InChIKey: VXGPLAKTKBLPPW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 138.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 19298183) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is N/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is VXGPLAKTKBLPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N6O4/c22-13-5-1-11(2-6-13)15-9-17(21(23,24)25)30-18(27-15)10-16(28-30)20(32)35-29-19(26)12-3-7-14(8-4-12)31(33)34/h1-10H,(H2,26,29).

What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 504.81 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 19298183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).