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

C20H15Cl2F3N4O — CID 1126571

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

(5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126571) has the molecular formula C20H15Cl2F3N4O and a molecular weight of 455.27 g/mol. Its IUPAC name is (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1126571
• Molecular Formula: C20H15Cl2F3N4O
• Molecular Weight: 455.27 g/mol
• Exact Mass: 454.06
• IUPAC Name: (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F
• InChI: InChI=1S/C20H15Cl2F3N4O/c21-12-6-8-13(9-7-12)26-19(30)17-16(22)18-27-14(11-4-2-1-3-5-11)10-15(20(23,24)25)29(18)28-17/h1-9,14-15,27H,10H2,(H,26,30)/t14-,15+/m1/s1
• InChIKey: IJBDUNSWUIEJPV-CABCVRRESA-N
• XLogP: 6.10
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.27
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126571) is (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F.

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

The InChIKey is IJBDUNSWUIEJPV-CABCVRRESA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O/c21-12-6-8-13(9-7-12)26-19(30)17-16(22)18-27-14(11-4-2-1-3-5-11)10-15(20(23,24)25)29(18)28-17/h1-9,14-15,27H,10H2,(H,26,30)/t14-,15+/m1/s1.

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

(5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 455.27 g/mol, XLogP of 6.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).