2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C19H21N3O3 — CID 47019045

IUPAC2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C19H21N3O3/c1-12-7-13(2)9-16(8-12)24-5-6-25-19(23)15-10-17-14(3)21-22(4)18(17)20-11-15/h7-11H,5-6H2,1-4H3
InChIKeyQDOSOTWJLRZIRH-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.13
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 47019045) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID47019045
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C19H21N3O3/c1-12-7-13(2)9-16(8-12)24-5-6-25-19(23)15-10-17-14(3)21-22(4)18(17)20-11-15/h7-11H,5-6H2,1-4H3
InChIKeyQDOSOTWJLRZIRH-UHFFFAOYSA-N
XLogP3.13
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 47019045) is 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1cc(C)cc(OCCOC(=O)c2cnc3c(c2)c(C)nn3C)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is QDOSOTWJLRZIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-7-13(2)9-16(8-12)24-5-6-25-19(23)15-10-17-14(3)21-22(4)18(17)20-11-15/h7-11H,5-6H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 47019045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).