3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C20H24F3N5O2 — CID 137456427

About 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 137456427) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 137456427
• Molecular Formula: C20H24F3N5O2
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.19
• IUPAC Name: 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CNC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C20H24F3N5O2/c1-24-19(30)28-10-14-16(11-28)25-26-17(14)18(29)27-8-6-12(7-9-27)13-4-2-3-5-15(13)20(21,22)23/h2-5,12,18,29H,6-11H2,1H3,(H,24,30)(H,25,26)
• InChIKey: DJQZQEZPILFEFB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 84.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 137456427) is 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is CNC(=O)N1Cc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.

What is the InChIKey of 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is DJQZQEZPILFEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-24-19(30)28-10-14-16(11-28)25-26-17(14)18(29)27-8-6-12(7-9-27)13-4-2-3-5-15(13)20(21,22)23/h2-5,12,18,29H,6-11H2,1H3,(H,24,30)(H,25,26).

What are the key properties of 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-N-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 137456427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).