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

C19H16ClFN4O3 — CID 46459482

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cn2)n1
InChIInChI=1S/C19H16ClFN4O3/c1-11-7-12(2)25(24-11)17-6-3-13(9-22-17)19(27)28-10-18(26)23-14-4-5-16(21)15(20)8-14/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeyISGDLXUAESEWJE-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.47
Rot. Bonds5

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 46459482) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID46459482
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cn2)n1
InChIInChI=1S/C19H16ClFN4O3/c1-11-7-12(2)25(24-11)17-6-3-13(9-22-17)19(27)28-10-18(26)23-14-4-5-16(21)15(20)8-14/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeyISGDLXUAESEWJE-UHFFFAOYSA-N
XLogP3.47
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 46459482) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cn2)n1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is ISGDLXUAESEWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-11-7-12(2)25(24-11)17-6-3-13(9-22-17)19(27)28-10-18(26)23-14-4-5-16(21)15(20)8-14/h3-9H,10H2,1-2H3,(H,23,26).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 402.81 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 46459482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).