N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H11BrF4N4O2 — CID 2237046

About N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2237046) has the molecular formula C20H11BrF4N4O2 and a molecular weight of 495.23 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 2237046
• Molecular Formula: C20H11BrF4N4O2
• Molecular Weight: 495.23 g/mol
• Exact Mass: 494.00
• IUPAC Name: N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc(Br)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
• InChI: InChI=1S/C20H11BrF4N4O2/c21-11-3-6-16(30)15(7-11)28-19(31)13-9-26-29-17(20(23,24)25)8-14(27-18(13)29)10-1-4-12(22)5-2-10/h1-9,30H,(H,28,31)
• InChIKey: ZXCRAMGOCLMUAF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 79.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.23
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2237046) is N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc(Br)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12.

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

The InChIKey is ZXCRAMGOCLMUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF4N4O2/c21-11-3-6-16(30)15(7-11)28-19(31)13-9-26-29-17(20(23,24)25)8-14(27-18(13)29)10-1-4-12(22)5-2-10/h1-9,30H,(H,28,31).

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

N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 495.23 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2237046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).