1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one

C27H22F6N4OS — CID 161475173

About 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one

1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one (PubChem CID 161475173) has the molecular formula C27H22F6N4OS and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one.

Molecular Properties

• Compound Name: 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one
• PubChem CID: 161475173
• Molecular Formula: C27H22F6N4OS
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.14
• IUPAC Name: 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one
• SMILES: O=C(CCCSc1cc(C(F)(F)F)nc2ccccc12)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
• InChI: InChI=1S/C27H22F6N4OS/c28-26(29,30)23-14-22(17-9-4-5-10-19(17)35-23)39-12-6-11-21(38)18-15-34-37-24(27(31,32)33)13-20(36-25(18)37)16-7-2-1-3-8-16/h1-5,7-10,14-15,20,24,36H,6,11-13H2
• InChIKey: WDPRLZSFSIAFDZ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one?

The IUPAC name of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one (CID 161475173) is 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one.

What is the SMILES notation for 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one?

The canonical SMILES for 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one is O=C(CCCSc1cc(C(F)(F)F)nc2ccccc12)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F.

What is the InChIKey of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one?

The InChIKey is WDPRLZSFSIAFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4OS/c28-26(29,30)23-14-22(17-9-4-5-10-19(17)35-23)39-12-6-11-21(38)18-15-34-37-24(27(31,32)33)13-20(36-25(18)37)16-7-2-1-3-8-16/h1-5,7-10,14-15,20,24,36H,6,11-13H2.

What are the key properties of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one?

1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one has a molecular weight of 564.56 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one is sourced from PubChem (CID 161475173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).