[(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H20ClF4N5OS — CID 1368728

About [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 1368728) has the molecular formula C22H20ClF4N5OS and a molecular weight of 513.95 g/mol. Its IUPAC name is [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 1368728
• Molecular Formula: C22H20ClF4N5OS
• Molecular Weight: 513.95 g/mol
• Exact Mass: 513.10
• IUPAC Name: [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C22H20ClF4N5OS/c23-18-19(21(33)31-9-7-30(8-10-31)14-5-3-13(24)4-6-14)29-32-17(22(25,26)27)12-15(28-20(18)32)16-2-1-11-34-16/h1-6,11,15,17,28H,7-10,12H2/t15-,17-/m1/s1
• InChIKey: JWWPJMIRMKUFIJ-NVXWUHKLSA-N
• XLogP: 5.36
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.95
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 1368728) is [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The InChIKey is JWWPJMIRMKUFIJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H20ClF4N5OS/c23-18-19(21(33)31-9-7-30(8-10-31)14-5-3-13(24)4-6-14)29-32-17(22(25,26)27)12-15(28-20(18)32)16-2-1-11-34-16/h1-6,11,15,17,28H,7-10,12H2/t15-,17-/m1/s1.

What are the key properties of [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

[(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 513.95 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1368728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).