3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C14H20F3N3O2 — CID 136951666

IUPAC3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCCC(CC)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C14H20F3N3O2/c1-3-5-6-8(4-2)11-10-12(20-19-11)18-9(21)7-13(10,22)14(15,16)17/h8,22H,3-7H2,1-2H3,(H2,18,19,20,21)
InChIKeyXFWQKQLNPGADIV-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.19
Rot. Bonds5

About 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951666) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951666
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCCC(CC)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C14H20F3N3O2/c1-3-5-6-8(4-2)11-10-12(20-19-11)18-9(21)7-13(10,22)14(15,16)17/h8,22H,3-7H2,1-2H3,(H2,18,19,20,21)
InChIKeyXFWQKQLNPGADIV-UHFFFAOYSA-N
XLogP3.19
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951666) is 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CCCCC(CC)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2.
What is the InChIKey of 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is XFWQKQLNPGADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-3-5-6-8(4-2)11-10-12(20-19-11)18-9(21)7-13(10,22)14(15,16)17/h8,22H,3-7H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 319.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).