tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

C15H19F3N4O4 — CID 136996857

IUPACtert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C15H19F3N4O4/c1-13(2,3)26-12(24)22-5-7(6-22)10-9-11(21-20-10)19-8(23)4-14(9,25)15(16,17)18/h7,25H,4-6H2,1-3H3,(H2,19,20,21,23)
InChIKeyWKBVRBMOXKKZEL-UHFFFAOYSA-N
MW376.34 g/mol
LogP1.84
Rot. Bonds1

About tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (PubChem CID 136996857) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
PubChem CID136996857
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Nametert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C15H19F3N4O4/c1-13(2,3)26-12(24)22-5-7(6-22)10-9-11(21-20-10)19-8(23)4-14(9,25)15(16,17)18/h7,25H,4-6H2,1-3H3,(H2,19,20,21,23)
InChIKeyWKBVRBMOXKKZEL-UHFFFAOYSA-N
XLogP1.84
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

3-cyclopropyl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070355
4-hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one trifluoroacetate
CID 136951034
4-Hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136951035
4-hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one hydrochloride
CID 136951072
4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951653
3-(cyclohexylmethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951654
3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951666
tert-butyl (3S)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 136951682
3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951685
4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951688
tert-butyl (3R)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 136951695
Tert-butyl 4-[6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
CID 136953075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (CID 136996857) is tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1.
What is the InChIKey of tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The InChIKey is WKBVRBMOXKKZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O4/c1-13(2,3)26-12(24)22-5-7(6-22)10-9-11(21-20-10)19-8(23)4-14(9,25)15(16,17)18/h7,25H,4-6H2,1-3H3,(H2,19,20,21,23).
What are the key properties of tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate has a molecular weight of 376.34 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 136996857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).