1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C28H30F3N4O2+ — CID 44629691

About 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 44629691) has the molecular formula C28H30F3N4O2+ and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 44629691
• Molecular Formula: C28H30F3N4O2+
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.23
• IUPAC Name: 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C[NH+]5CCCC5)CC4)cc2)CC3)cc1
• InChI: InChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3/p+1
• InChIKey: VNHRSGCBTKUBAX-UHFFFAOYSA-O
• XLogP: 3.81
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The IUPAC name of 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 44629691) is 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

What is the SMILES notation for 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The canonical SMILES for 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C[NH+]5CCCC5)CC4)cc2)CC3)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The InChIKey is VNHRSGCBTKUBAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3/p+1.

What are the key properties of 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 511.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ium-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 44629691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).