1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one

C24H24F3N3O — CID 156810471

About 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one

1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one (PubChem CID 156810471) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one
• PubChem CID: 156810471
• Molecular Formula: C24H24F3N3O
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.19
• IUPAC Name: 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2=C(C=C(C)C2)[C@@H](c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1
• InChI: InChI=1S/C24H24F3N3O/c1-4-22(31)29-12-16-10-15(3)11-19(16)20(13-29)17-8-6-7-9-18(17)21-14-30(5-2)28-23(21)24(25,26)27/h4,6-9,11,14,20H,1,5,10,12-13H2,2-3H3/t20-/m1/s1
• InChIKey: YZLGVFDUIFVGTQ-HXUWFJFHSA-N
• XLogP: 5.35
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one (CID 156810471) is 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2=C(C=C(C)C2)[C@@H](c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1.

What is the InChIKey of 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one?

The InChIKey is YZLGVFDUIFVGTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-4-22(31)29-12-16-10-15(3)11-19(16)20(13-29)17-8-6-7-9-18(17)21-14-30(5-2)28-23(21)24(25,26)27/h4,6-9,11,14,20H,1,5,10,12-13H2,2-3H3/t20-/m1/s1.

What are the key properties of 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one?

1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one has a molecular weight of 427.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-methyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156810471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).