[(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H13BrF4N4O2 — CID 87282324

About [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 87282324) has the molecular formula C21H13BrF4N4O2 and a molecular weight of 509.26 g/mol. Its IUPAC name is [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 87282324
• Molecular Formula: C21H13BrF4N4O2
• Molecular Weight: 509.26 g/mol
• Exact Mass: 508.02
• IUPAC Name: [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: O=C(ONCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
• InChI: InChI=1S/C21H13BrF4N4O2/c22-17-18(20(31)32-27-11-12-6-8-14(23)9-7-12)29-30-16(21(24,25)26)10-15(28-19(17)30)13-4-2-1-3-5-13/h1-10,27H,11H2
• InChIKey: KPZQHPKLJLFICM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.26
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 87282324) is [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(ONCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.

What is the InChIKey of [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is KPZQHPKLJLFICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF4N4O2/c22-17-18(20(31)32-27-11-12-6-8-14(23)9-7-12)29-30-16(21(24,25)26)10-15(28-19(17)30)13-4-2-1-3-5-13/h1-10,27H,11H2.

What are the key properties of [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

[(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 509.26 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 87282324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).