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

C20H17ClFN3O3 — CID 2456352

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H17ClFN3O3/c1-12-9-13(2)25(24-12)16-6-3-14(4-7-16)20(27)28-11-19(26)23-15-5-8-18(22)17(21)10-15/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyBISZLBURMBGHMO-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.08
Rot. Bonds5

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2456352) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2456352
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H17ClFN3O3/c1-12-9-13(2)25(24-12)16-6-3-14(4-7-16)20(27)28-11-19(26)23-15-5-8-18(22)17(21)10-15/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyBISZLBURMBGHMO-UHFFFAOYSA-N
XLogP4.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2456352) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)n1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is BISZLBURMBGHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-12-9-13(2)25(24-12)16-6-3-14(4-7-16)20(27)28-11-19(26)23-15-5-8-18(22)17(21)10-15/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 401.83 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2456352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).