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

C13H12F5N3O3 — CID 135562153

IUPACethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C13H12F5N3O3/c1-3-24-9(23)5-21-11-10(6(2)20-21)7(4-8(22)19-11)12(14,15)13(16,17)18/h4H,3,5H2,1-2H3,(H,19,22)
InChIKeyPGWMOEPVCNMJEE-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.25
Rot. Bonds4

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

ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 135562153) has the molecular formula C13H12F5N3O3 and a molecular weight of 353.25 g/mol. Its IUPAC name is ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate
PubChem CID135562153
Molecular FormulaC13H12F5N3O3
Molecular Weight353.25 g/mol
Exact Mass353.08
IUPAC Nameethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C13H12F5N3O3/c1-3-24-9(23)5-21-11-10(6(2)20-21)7(4-8(22)19-11)12(14,15)13(16,17)18/h4H,3,5H2,1-2H3,(H,19,22)
InChIKeyPGWMOEPVCNMJEE-UHFFFAOYSA-N
XLogP2.25
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate (CID 135562153) is ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21.
What is the InChIKey of ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The InChIKey is PGWMOEPVCNMJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3O3/c1-3-24-9(23)5-21-11-10(6(2)20-21)7(4-8(22)19-11)12(14,15)13(16,17)18/h4H,3,5H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 353.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 135562153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).