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

C23H19BrClF3N4O — CID 994139

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

[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 994139) has the molecular formula C23H19BrClF3N4O and a molecular weight of 539.78 g/mol. Its IUPAC name is [(5S,7R)-5-(4-bromophenyl)-3-chloro-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: [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 994139
• Molecular Formula: C23H19BrClF3N4O
• Molecular Weight: 539.78 g/mol
• Exact Mass: 538.04
• IUPAC Name: [(5S,7R)-5-(4-bromophenyl)-3-chloro-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](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1
• InChI: InChI=1S/C23H19BrClF3N4O/c24-16-7-5-14(6-8-16)17-11-18(23(26,27)28)32-21(29-17)19(25)20(30-32)22(33)31-10-9-13-3-1-2-4-15(13)12-31/h1-8,17-18,29H,9-12H2/t17-,18+/m0/s1
• InChIKey: JRFLOXMNKZAMEU-ZWKOTPCHSA-N
• XLogP: 6.16
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.78
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5-(4-bromophenyl)-3-chloro-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 [(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 994139) is [(5S,7R)-5-(4-bromophenyl)-3-chloro-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 [(5S,7R)-5-(4-bromophenyl)-3-chloro-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 [(5S,7R)-5-(4-bromophenyl)-3-chloro-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](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1.

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

The InChIKey is JRFLOXMNKZAMEU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H19BrClF3N4O/c24-16-7-5-14(6-8-16)17-11-18(23(26,27)28)32-21(29-17)19(25)20(30-32)22(33)31-10-9-13-3-1-2-4-15(13)12-31/h1-8,17-18,29H,9-12H2/t17-,18+/m0/s1.

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

[(5S,7R)-5-(4-bromophenyl)-3-chloro-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 539.78 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7R)-5-(4-bromophenyl)-3-chloro-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 994139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).