2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide

C27H27F3N4O3 — CID 59020232

About 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide

2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide (PubChem CID 59020232) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide
• PubChem CID: 59020232
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CC(=O)N(C)C)CC4)cc2)CC3)cc1
• InChI: InChI=1S/C27H27F3N4O3/c1-32(2)22(35)16-26(13-14-26)17-4-6-18(7-5-17)33-15-12-21-23(25(33)36)34(31-24(21)27(28,29)30)19-8-10-20(37-3)11-9-19/h4-11H,12-16H2,1-3H3
• InChIKey: JTKNTENQILRCDZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide (CID 59020232) is 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CC(=O)N(C)C)CC4)cc2)CC3)cc1.

What is the InChIKey of 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide?

The InChIKey is JTKNTENQILRCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-32(2)22(35)16-26(13-14-26)17-4-6-18(7-5-17)33-15-12-21-23(25(33)36)34(31-24(21)27(28,29)30)19-8-10-20(37-3)11-9-19/h4-11H,12-16H2,1-3H3.

What are the key properties of 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide?

2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide has a molecular weight of 512.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide is sourced from PubChem (CID 59020232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).