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

C18H19N3O3 — CID 46513991

IUPAC2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1cccc(OCCOC(=O)c2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C18H19N3O3/c1-12-5-4-6-15(9-12)23-7-8-24-18(22)14-10-16-13(2)20-21(3)17(16)19-11-14/h4-6,9-11H,7-8H2,1-3H3
InChIKeyZBPOYTKNTCNZSN-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.82
Rot. Bonds5

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

2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 46513991) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID46513991
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1cccc(OCCOC(=O)c2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C18H19N3O3/c1-12-5-4-6-15(9-12)23-7-8-24-18(22)14-10-16-13(2)20-21(3)17(16)19-11-14/h4-6,9-11H,7-8H2,1-3H3
InChIKeyZBPOYTKNTCNZSN-UHFFFAOYSA-N
XLogP2.82
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.82
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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Related Compounds

2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 47019045
[2-(diethylamino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46519914
[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513987
[2-(2,5-diethylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651791
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31615743
2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate
CID 55307618
1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl chloride
CID 45081942
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651902
(4-cyano-2-fluorophenyl)methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31653930
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651531
N-[[3-(2-methoxyethoxy)phenyl]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-amine
CID 75400539
2-(3-methylphenoxy)ethyl butanoate
CID 13247559

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 46513991) is 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1cccc(OCCOC(=O)c2cnc3c(c2)c(C)nn3C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is ZBPOYTKNTCNZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-5-4-6-15(9-12)23-7-8-24-18(22)14-10-16-13(2)20-21(3)17(16)19-11-14/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 46513991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).