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

C13H14F5N3O — CID 135645642

IUPAC1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C13H14F5N3O/c1-3-4-5-21-11-10(7(2)20-21)8(6-9(22)19-11)12(14,15)13(16,17)18/h6H,3-5H2,1-2H3,(H,19,22)
InChIKeyIAENOLWDUSOWMV-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.49
Rot. Bonds4

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

1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135645642) has the molecular formula C13H14F5N3O and a molecular weight of 323.27 g/mol. Its IUPAC name is 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135645642
Molecular FormulaC13H14F5N3O
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C13H14F5N3O/c1-3-4-5-21-11-10(7(2)20-21)8(6-9(22)19-11)12(14,15)13(16,17)18/h6H,3-5H2,1-2H3,(H,19,22)
InChIKeyIAENOLWDUSOWMV-UHFFFAOYSA-N
XLogP3.49
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.49
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-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135645642) is 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is CCCCn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21.
What is the InChIKey of 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is IAENOLWDUSOWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3O/c1-3-4-5-21-11-10(7(2)20-21)8(6-9(22)19-11)12(14,15)13(16,17)18/h6H,3-5H2,1-2H3,(H,19,22).
What are the key properties of 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 323.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135645642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).