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

C12H16F3N3O2 — CID 136951688

IUPAC4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCC(C)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C12H16F3N3O2/c1-3-4-6(2)9-8-10(18-17-9)16-7(19)5-11(8,20)12(13,14)15/h6,20H,3-5H2,1-2H3,(H2,16,17,18,19)
InChIKeyUGEYYIXSFWXSFO-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.41
Rot. Bonds3

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

4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951688) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951688
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCC(C)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C12H16F3N3O2/c1-3-4-6(2)9-8-10(18-17-9)16-7(19)5-11(8,20)12(13,14)15/h6,20H,3-5H2,1-2H3,(H2,16,17,18,19)
InChIKeyUGEYYIXSFWXSFO-UHFFFAOYSA-N
XLogP2.41
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951688) is 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CCCC(C)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2.
What is the InChIKey of 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is UGEYYIXSFWXSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-4-6(2)9-8-10(18-17-9)16-7(19)5-11(8,20)12(13,14)15/h6,20H,3-5H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 291.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).