1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C14H20F3N3O2 — CID 126527241

IUPAC1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)C(C)(O)C(F)(F)F)C2
InChIInChI=1S/C14H20F3N3O2/c1-12(2,3)20-10-5-6-19(8-9(10)7-18-20)11(21)13(4,22)14(15,16)17/h7,22H,5-6,8H2,1-4H3
InChIKeyNRUYCMGBKYZPDO-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.84
Rot. Bonds1

About 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 126527241) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID126527241
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)C(C)(O)C(F)(F)F)C2
InChIInChI=1S/C14H20F3N3O2/c1-12(2,3)20-10-5-6-19(8-9(10)7-18-20)11(21)13(4,22)14(15,16)17/h7,22H,5-6,8H2,1-4H3
InChIKeyNRUYCMGBKYZPDO-UHFFFAOYSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 126527241) is 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is CC(C)(C)n1ncc2c1CCN(C(=O)C(C)(O)C(F)(F)F)C2.
What is the InChIKey of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is NRUYCMGBKYZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-12(2,3)20-10-5-6-19(8-9(10)7-18-20)11(21)13(4,22)14(15,16)17/h7,22H,5-6,8H2,1-4H3.
What are the key properties of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 319.33 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 126527241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).