[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C23H26N4O3 — CID 55644915

IUPAC[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(C)c3ccc(C)c(C)c3)cn2)n1
InChIInChI=1S/C23H26N4O3/c1-14-6-7-19(10-15(14)2)18(5)25-22(28)13-30-23(29)20-8-9-21(24-12-20)27-17(4)11-16(3)26-27/h6-12,18H,13H2,1-5H3,(H,25,28)
InChIKeyQSRRTHFQQATCTR-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.54
Rot. Bonds6

About [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55644915) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55644915
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(C)c3ccc(C)c(C)c3)cn2)n1
InChIInChI=1S/C23H26N4O3/c1-14-6-7-19(10-15(14)2)18(5)25-22(28)13-30-23(29)20-8-9-21(24-12-20)27-17(4)11-16(3)26-27/h6-12,18H,13H2,1-5H3,(H,25,28)
InChIKeyQSRRTHFQQATCTR-UHFFFAOYSA-N
XLogP3.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate with MolForge

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Related Compounds

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644929
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704701
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645010
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704157
propan-2-yl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644847
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703842
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55644915) is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(C)c3ccc(C)c(C)c3)cn2)n1.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is QSRRTHFQQATCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14-6-7-19(10-15(14)2)18(5)25-22(28)13-30-23(29)20-8-9-21(24-12-20)27-17(4)11-16(3)26-27/h6-12,18H,13H2,1-5H3,(H,25,28).
What are the key properties of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55644915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).