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

C21H20Cl2N4O3 — CID 55644929

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(C)c3ccc(Cl)cc3Cl)cn2)n1
InChIInChI=1S/C21H20Cl2N4O3/c1-12-8-13(2)27(26-12)19-7-4-15(10-24-19)21(29)30-11-20(28)25-14(3)17-6-5-16(22)9-18(17)23/h4-10,14H,11H2,1-3H3,(H,25,28)
InChIKeyQGDQAJWPRIXSLR-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.23
Rot. Bonds6

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

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55644929) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55644929
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(C)c3ccc(Cl)cc3Cl)cn2)n1
InChIInChI=1S/C21H20Cl2N4O3/c1-12-8-13(2)27(26-12)19-7-4-15(10-24-19)21(29)30-11-20(28)25-14(3)17-6-5-16(22)9-18(17)23/h4-10,14H,11H2,1-3H3,(H,25,28)
InChIKeyQGDQAJWPRIXSLR-UHFFFAOYSA-N
XLogP4.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644915
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
(2,4-dichlorophenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55667631
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704701
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645010
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428022
[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
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55644929) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(C)c3ccc(Cl)cc3Cl)cn2)n1.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is QGDQAJWPRIXSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-12-8-13(2)27(26-12)19-7-4-15(10-24-19)21(29)30-11-20(28)25-14(3)17-6-5-16(22)9-18(17)23/h4-10,14H,11H2,1-3H3,(H,25,28).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 447.32 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55644929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).