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

C16H21F3N4O4 — CID 136996856

IUPACtert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C16H21F3N4O4/c1-14(2,3)27-13(25)23-5-4-8(7-23)11-10-12(22-21-11)20-9(24)6-15(10,26)16(17,18)19/h8,26H,4-7H2,1-3H3,(H2,20,21,22,24)
InChIKeyNIHVYTQWLHBUHA-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.23
Rot. Bonds1

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

tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 136996856) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 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]pyrrolidine-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]pyrrolidine-1-carboxylate
PubChem CID136996856
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Nametert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C16H21F3N4O4/c1-14(2,3)27-13(25)23-5-4-8(7-23)11-10-12(22-21-11)20-9(24)6-15(10,26)16(17,18)19/h8,26H,4-7H2,1-3H3,(H2,20,21,22,24)
InChIKeyNIHVYTQWLHBUHA-UHFFFAOYSA-N
XLogP2.23
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951100
Tert-butyl 4-[4,5-dihydroxy-7-methyl-6-oxo-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
CID 132029387
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
[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate
CID 136951036
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

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]pyrrolidine-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]pyrrolidine-1-carboxylate (CID 136996856) is tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-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]pyrrolidine-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]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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]pyrrolidine-1-carboxylate?
The InChIKey is NIHVYTQWLHBUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-14(2,3)27-13(25)23-5-4-8(7-23)11-10-12(22-21-11)20-9(24)6-15(10,26)16(17,18)19/h8,26H,4-7H2,1-3H3,(H2,20,21,22,24).
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]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 2.23, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 136996856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).