[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate

C23H20ClN5O5 — CID 43043772

IUPAC[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C23H20ClN5O5/c1-14-17(12-25-29(14)16-9-7-15(24)8-10-16)23(31)33-13-22-27-20(28-34-22)11-21(30)26-18-5-3-4-6-19(18)32-2/h3-10,12H,11,13H2,1-2H3,(H,26,30)
InChIKeyRZNZDRFTEBKDRB-UHFFFAOYSA-N
MW481.90 g/mol
LogP3.76
Rot. Bonds8

About [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate (PubChem CID 43043772) has the molecular formula C23H20ClN5O5 and a molecular weight of 481.90 g/mol. Its IUPAC name is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate
PubChem CID43043772
Molecular FormulaC23H20ClN5O5
Molecular Weight481.90 g/mol
Exact Mass481.12
IUPAC Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C23H20ClN5O5/c1-14-17(12-25-29(14)16-9-7-15(24)8-10-16)23(31)33-13-22-27-20(28-34-22)11-21(30)26-18-5-3-4-6-19(18)32-2/h3-10,12H,11,13H2,1-2H3,(H,26,30)
InChIKeyRZNZDRFTEBKDRB-UHFFFAOYSA-N
XLogP3.76
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578280
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 34278244
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 2450914
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 27535184
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methylbutanoate
CID 46519923
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30125309
2-[5-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 27010848
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55540086
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978704
2-[5-(azepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 27100650
N-(2-methoxyphenyl)-2-[5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
CID 4965395
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 30180519

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate (CID 43043772) is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate is COc1ccccc1NC(=O)Cc1noc(COC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)n1.
What is the InChIKey of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is RZNZDRFTEBKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5/c1-14-17(12-25-29(14)16-9-7-15(24)8-10-16)23(31)33-13-22-27-20(28-34-22)11-21(30)26-18-5-3-4-6-19(18)32-2/h3-10,12H,11,13H2,1-2H3,(H,26,30).
What are the key properties of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate?
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 481.90 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 43043772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).