[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

C24H24ClN3O5 — CID 46822230

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)c1C
InChIInChI=1S/C24H24ClN3O5/c1-15-21(11-12-23(30)32-3)16(2)28(27-15)20-9-7-17(8-10-20)24(31)33-14-22(29)26-19-6-4-5-18(25)13-19/h4-10,13H,11-12,14H2,1-3H3,(H,26,29)
InChIKeyYDHJEVBCRXYLNY-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.04
Rot. Bonds8

About [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 46822230) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID46822230
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)c1C
InChIInChI=1S/C24H24ClN3O5/c1-15-21(11-12-23(30)32-3)16(2)28(27-15)20-9-7-17(8-10-20)24(31)33-14-22(29)26-19-6-4-5-18(25)13-19/h4-10,13H,11-12,14H2,1-3H3,(H,26,29)
InChIKeyYDHJEVBCRXYLNY-UHFFFAOYSA-N
XLogP4.04
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556993
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409391
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556999
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409127
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556963
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 55398511
[2-(3-chloroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782929
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734491
methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
CID 9068843
methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 60596692
methyl 3-[1-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 26312265

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 46822230) is [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2)c1C.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is YDHJEVBCRXYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-15-21(11-12-23(30)32-3)16(2)28(27-15)20-9-7-17(8-10-20)24(31)33-14-22(29)26-19-6-4-5-18(25)13-19/h4-10,13H,11-12,14H2,1-3H3,(H,26,29).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 469.93 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 46822230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).