5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H16BrF3N4O2 — CID 3133883

About 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3133883) has the molecular formula C20H16BrF3N4O2 and a molecular weight of 481.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 3133883
• Molecular Formula: C20H16BrF3N4O2
• Molecular Weight: 481.27 g/mol
• Exact Mass: 480.04
• IUPAC Name: 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cccc(O)c1)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
• InChI: InChI=1S/C20H16BrF3N4O2/c21-12-6-4-11(5-7-12)16-9-17(20(22,23)24)28-18(27-16)15(10-25-28)19(30)26-13-2-1-3-14(29)8-13/h1-8,10,16-17,27,29H,9H2,(H,26,30)
• InChIKey: BRARPZNEZDBQCR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.27
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3133883) is 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(O)c1)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F.

What is the InChIKey of 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BRARPZNEZDBQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O2/c21-12-6-4-11(5-7-12)16-9-17(20(22,23)24)28-18(27-16)15(10-25-28)19(30)26-13-2-1-3-14(29)8-13/h1-8,10,16-17,27,29H,9H2,(H,26,30).

What are the key properties of 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 481.27 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3133883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).