2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

C22H28F2N6O2 — CID 123672887

IUPAC2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn(CC(C)(C)O)nc1N1CCCC(F)(F)C1
InChIInChI=1S/C22H28F2N6O2/c1-4-15(18(31)16-11-26-30-10-6-8-25-19(16)30)17-12-29(13-21(2,3)32)27-20(17)28-9-5-7-22(23,24)14-28/h6,8,10-12,15,32H,4-5,7,9,13-14H2,1-3H3
InChIKeyFQQILXXHONDPKP-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.31
Rot. Bonds7

About 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (PubChem CID 123672887) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.

Molecular Properties

Compound Name2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
PubChem CID123672887
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn(CC(C)(C)O)nc1N1CCCC(F)(F)C1
InChIInChI=1S/C22H28F2N6O2/c1-4-15(18(31)16-11-26-30-10-6-8-25-19(16)30)17-12-29(13-21(2,3)32)27-20(17)28-9-5-7-22(23,24)14-28/h6,8,10-12,15,32H,4-5,7,9,13-14H2,1-3H3
InChIKeyFQQILXXHONDPKP-UHFFFAOYSA-N
XLogP3.31
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one with MolForge

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Related Compounds

[4-(1-Methylpyrazol-4-yl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 127339721
(Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one
CID 70801970
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(2,2-dimethylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 157593435
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-(5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 159301414
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 159663480
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 160224347
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 160995326
2-[3-(Difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 161283404
2-[5-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 161375871
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161499669
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
CID 161982532
2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 162245112

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The IUPAC name of 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (CID 123672887) is 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.
What is the SMILES notation for 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The canonical SMILES for 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is CCC(C(=O)c1cnn2cccnc12)c1cn(CC(C)(C)O)nc1N1CCCC(F)(F)C1.
What is the InChIKey of 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The InChIKey is FQQILXXHONDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-4-15(18(31)16-11-26-30-10-6-8-25-19(16)30)17-12-29(13-21(2,3)32)27-20(17)28-9-5-7-22(23,24)14-28/h6,8,10-12,15,32H,4-5,7,9,13-14H2,1-3H3.
What are the key properties of 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one has a molecular weight of 446.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is sourced from PubChem (CID 123672887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).