methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C21H24F4N4O3 — CID 134224573

About methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 134224573) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 134224573
• Molecular Formula: C21H24F4N4O3
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.18
• IUPAC Name: methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C21H24F4N4O3/c1-32-20(31)29-10-7-16-14(11-29)18(27-26-16)19(30)28-8-5-12(6-9-28)13-3-2-4-15(22)17(13)21(23,24)25/h2-4,12,19,30H,5-11H2,1H3,(H,26,27)
• InChIKey: CAADDUXQEHBRKT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 134224573) is methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c2C1.

What is the InChIKey of methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is CAADDUXQEHBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O3/c1-32-20(31)29-10-7-16-14(11-29)18(27-26-16)19(30)28-8-5-12(6-9-28)13-3-2-4-15(22)17(13)21(23,24)25/h2-4,12,19,30H,5-11H2,1H3,(H,26,27).

What are the key properties of methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 456.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 134224573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).