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

C13H18F3N3O2 — CID 126571022

IUPAC1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)C(O)C(F)(F)F)C2
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)19-9-4-5-18(7-8(9)6-17-19)11(21)10(20)13(14,15)16/h6,10,20H,4-5,7H2,1-3H3
InChIKeyBQTZPAJKZKOERZ-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.45
Rot. Bonds1

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

1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one (PubChem CID 126571022) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 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-hydroxypropan-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-hydroxypropan-1-one
PubChem CID126571022
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)C(O)C(F)(F)F)C2
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)19-9-4-5-18(7-8(9)6-17-19)11(21)10(20)13(14,15)16/h6,10,20H,4-5,7H2,1-3H3
InChIKeyBQTZPAJKZKOERZ-UHFFFAOYSA-N
XLogP1.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(7R)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527129
(2R)-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527239
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 126527256
(2R)-3,3,3-trifluoro-2-hydroxy-1-[(7R)-1-(4-hydroxycyclohexyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
CID 126571572
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 126527165
(2R)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527288
(2R)-3,3,3-trifluoro-2-hydroxy-1-[(7S)-1-(4-hydroxycyclohexyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
CID 126527295
(2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126571857
ethyl 2-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate
CID 132468272
3,3,3-Trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
CID 118166818
1-[4-(2-Tert-butylpyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 118166967
(2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-methoxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 118166981

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-hydroxypropan-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-hydroxypropan-1-one (CID 126571022) is 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropan-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-hydroxypropan-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-hydroxypropan-1-one is CC(C)(C)n1ncc2c1CCN(C(=O)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-hydroxypropan-1-one?
The InChIKey is BQTZPAJKZKOERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)19-9-4-5-18(7-8(9)6-17-19)11(21)10(20)13(14,15)16/h6,10,20H,4-5,7H2,1-3H3.
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-hydroxypropan-1-one?
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one has a molecular weight of 305.30 g/mol, XLogP of 1.45, 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-hydroxypropan-1-one is sourced from PubChem (CID 126571022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).