3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H18ClF3N4O2 — CID 4170710

About 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4170710) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 4170710
• Molecular Formula: C21H18ClF3N4O2
• Molecular Weight: 450.85 g/mol
• Exact Mass: 450.11
• IUPAC Name: 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)c1
• InChI: InChI=1S/C21H18ClF3N4O2/c1-11-7-8-15(30)14(9-11)27-20(31)18-17(22)19-26-13(12-5-3-2-4-6-12)10-16(21(23,24)25)29(19)28-18/h2-9,13,16,26,30H,10H2,1H3,(H,27,31)
• InChIKey: RRZBTBJBAGWWJI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.85
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4170710) is 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(O)c(NC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)c1.

What is the InChIKey of 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is RRZBTBJBAGWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-11-7-8-15(30)14(9-11)27-20(31)18-17(22)19-26-13(12-5-3-2-4-6-12)10-16(21(23,24)25)29(19)28-18/h2-9,13,16,26,30H,10H2,1H3,(H,27,31).

What are the key properties of 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(2-hydroxy-5-methylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4170710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).