[4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate

C16H15N3O3 — CID 136768680

IUPAC[4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc(C)c3c(=O)[nH]c(C)cc32)cc1
InChIInChI=1S/C16H15N3O3/c1-9-8-14-15(16(21)17-9)10(2)18-19(14)12-4-6-13(7-5-12)22-11(3)20/h4-8H,1-3H3,(H,17,21)
InChIKeyHIZWWQNCPUOXDE-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.26
Rot. Bonds2

About [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate

[4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate (PubChem CID 136768680) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate
PubChem CID136768680
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name[4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc(C)c3c(=O)[nH]c(C)cc32)cc1
InChIInChI=1S/C16H15N3O3/c1-9-8-14-15(16(21)17-9)10(2)18-19(14)12-4-6-13(7-5-12)22-11(3)20/h4-8H,1-3H3,(H,17,21)
InChIKeyHIZWWQNCPUOXDE-UHFFFAOYSA-N
XLogP2.26
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate?
The IUPAC name of [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate (CID 136768680) is [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate.
What is the SMILES notation for [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate?
The canonical SMILES for [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate is CC(=O)Oc1ccc(-n2nc(C)c3c(=O)[nH]c(C)cc32)cc1.
What is the InChIKey of [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate?
The InChIKey is HIZWWQNCPUOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-9-8-14-15(16(21)17-9)10(2)18-19(14)12-4-6-13(7-5-12)22-11(3)20/h4-8H,1-3H3,(H,17,21).
What are the key properties of [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate?
[4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate has a molecular weight of 297.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,6-dimethyl-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl)phenyl] acetate is sourced from PubChem (CID 136768680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).