1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

C11H10F5N3O — CID 135636186

IUPAC1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C11H10F5N3O/c1-3-19-9-8(5(2)18-19)6(4-7(20)17-9)10(12,13)11(14,15)16/h4H,3H2,1-2H3,(H,17,20)
InChIKeyLAJOIIRNKPFFLF-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.71
Rot. Bonds2

About 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135636186) has the molecular formula C11H10F5N3O and a molecular weight of 295.21 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135636186
Molecular FormulaC11H10F5N3O
Molecular Weight295.21 g/mol
Exact Mass295.07
IUPAC Name1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C11H10F5N3O/c1-3-19-9-8(5(2)18-19)6(4-7(20)17-9)10(12,13)11(14,15)16/h4H,3H2,1-2H3,(H,17,20)
InChIKeyLAJOIIRNKPFFLF-UHFFFAOYSA-N
XLogP2.71
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135636186) is 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is CCn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21.
What is the InChIKey of 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LAJOIIRNKPFFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5N3O/c1-3-19-9-8(5(2)18-19)6(4-7(20)17-9)10(12,13)11(14,15)16/h4H,3H2,1-2H3,(H,17,20).
What are the key properties of 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 295.21 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135636186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).