[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C21H23N3O3 — CID 46513987

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OCC(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C21H23N3O3/c1-13-17-10-15(11-22-19(17)24(5)23-13)20(26)27-12-18(25)14-6-8-16(9-7-14)21(2,3)4/h6-11H,12H2,1-5H3
InChIKeyQYHBDRBXNIVRGS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.61
Rot. Bonds4

About [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 46513987) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID46513987
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OCC(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C21H23N3O3/c1-13-17-10-15(11-22-19(17)24(5)23-13)20(26)27-12-18(25)14-6-8-16(9-7-14)21(2,3)4/h6-11H,12H2,1-5H3
InChIKeyQYHBDRBXNIVRGS-UHFFFAOYSA-N
XLogP3.61
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-diethylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651791
[2-(diethylamino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46519914
N-[(4-tert-butylphenyl)methyl]-N,1,3-trimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 46566637
2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 47019045
[2-(furan-2-carbonylamino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31653648
2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513991
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651902
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46545423
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31615030
(1-amino-1-oxopropan-2-yl) 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513865
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46514004
N-(2-amino-2-oxoethoxy)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 112551049

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 46513987) is [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1nn(C)c2ncc(C(=O)OCC(=O)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is QYHBDRBXNIVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-17-10-15(11-22-19(17)24(5)23-13)20(26)27-12-18(25)14-6-8-16(9-7-14)21(2,3)4/h6-11H,12H2,1-5H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 46513987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).