N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H9Br2F4N5O3 — CID 19451710

About N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19451710) has the molecular formula C20H9Br2F4N5O3 and a molecular weight of 603.12 g/mol. Its IUPAC name is N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19451710
• Molecular Formula: C20H9Br2F4N5O3
• Molecular Weight: 603.12 g/mol
• Exact Mass: 600.90
• IUPAC Name: N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C20H9Br2F4N5O3/c21-12-5-11(31(33)34)6-13(22)18(12)28-19(32)15-8-17-27-14(9-1-3-10(23)4-2-9)7-16(20(24,25)26)30(17)29-15/h1-8H,(H,28,32)
• InChIKey: UCCMTTIFPXHSIJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19451710) is N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1.

What is the InChIKey of N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is UCCMTTIFPXHSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Br2F4N5O3/c21-12-5-11(31(33)34)6-13(22)18(12)28-19(32)15-8-17-27-14(9-1-3-10(23)4-2-9)7-16(20(24,25)26)30(17)29-15/h1-8H,(H,28,32).

What are the key properties of N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 603.12 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19451710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).