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

C22H23N3O5 — CID 4803157

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC
InChIInChI=1S/C22H23N3O5/c1-14-11-15(2)25(24-14)18-8-5-16(6-9-18)22(27)30-13-21(26)23-17-7-10-19(28-3)20(12-17)29-4/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyKKVGXJIIOGGIBN-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.30
Rot. Bonds7

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 4803157) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID4803157
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC
InChIInChI=1S/C22H23N3O5/c1-14-11-15(2)25(24-14)18-8-5-16(6-9-18)22(27)30-13-21(26)23-17-7-10-19(28-3)20(12-17)29-4/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyKKVGXJIIOGGIBN-UHFFFAOYSA-N
XLogP3.30
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 4803157) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is COc1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is KKVGXJIIOGGIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-11-15(2)25(24-14)18-8-5-16(6-9-18)22(27)30-13-21(26)23-17-7-10-19(28-3)20(12-17)29-4/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4803157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).