[(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H20ClF3N4O — CID 1223634

About [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 1223634) has the molecular formula C23H20ClF3N4O and a molecular weight of 460.89 g/mol. Its IUPAC name is [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 1223634
• Molecular Formula: C23H20ClF3N4O
• Molecular Weight: 460.89 g/mol
• Exact Mass: 460.13
• IUPAC Name: [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1
• InChI: InChI=1S/C23H20ClF3N4O/c24-19-20(22(32)30-11-10-14-6-4-5-9-16(14)13-30)29-31-18(23(25,26)27)12-17(28-21(19)31)15-7-2-1-3-8-15/h1-9,17-18,28H,10-13H2/t17-,18+/m1/s1
• InChIKey: VEBWMBOGKXONRE-MSOLQXFVSA-N
• XLogP: 5.40
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.89
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 1223634) is [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1.

What is the InChIKey of [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is VEBWMBOGKXONRE-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H20ClF3N4O/c24-19-20(22(32)30-11-10-14-6-4-5-9-16(14)13-30)29-31-18(23(25,26)27)12-17(28-21(19)31)15-7-2-1-3-8-15/h1-9,17-18,28H,10-13H2/t17-,18+/m1/s1.

What are the key properties of [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 460.89 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 1223634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).