[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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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate
CID 145193917
N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2582461
[2-(3-Methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667677
N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2969174
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2999035
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 6219814
[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16233181
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16335372
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
N-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2119550

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).