1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one

C24H31F3N4O2 — CID 138592666

IUPAC1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C24H31F3N4O2/c1-15(2)13-21(32)31-12-9-20-18(14-31)22(29-28-20)23(33)30-10-7-16(8-11-30)17-5-3-4-6-19(17)24(25,26)27/h3-6,15-16,23,33H,7-14H2,1-2H3,(H,28,29)
InChIKeyXNZDQPCHAZYZPG-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.23
Rot. Bonds5

About 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one

1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one (PubChem CID 138592666) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one
PubChem CID138592666
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C24H31F3N4O2/c1-15(2)13-21(32)31-12-9-20-18(14-31)22(29-28-20)23(33)30-10-7-16(8-11-30)17-5-3-4-6-19(17)24(25,26)27/h3-6,15-16,23,33H,7-14H2,1-2H3,(H,28,29)
InChIKeyXNZDQPCHAZYZPG-UHFFFAOYSA-N
XLogP4.23
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-[4-(hydroxymethyl)phenyl]-6-(oxan-4-ylmethyl)-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810143
(2R)-1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethanone
CID 56752152
[5-(3,3,3-Trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 123159088
[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)methanol
CID 123632127
1-[3-[[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 123790468
Tert-butyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
CID 124036340
1-[3-[[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]-2-methylpropan-1-one
CID 131966376
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-yl]methanol
CID 131966409
Methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
CID 134224561
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
[5-(Cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 134224574
methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 134224610

Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one (CID 138592666) is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one?
The InChIKey is XNZDQPCHAZYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-15(2)13-21(32)31-12-9-20-18(14-31)22(29-28-20)23(33)30-10-7-16(8-11-30)17-5-3-4-6-19(17)24(25,26)27/h3-6,15-16,23,33H,7-14H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one?
1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one has a molecular weight of 464.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 138592666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).