[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

C22H23N3O4 — CID 55425061

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc(-n2nccc2C)cc1
InChIInChI=1S/C22H23N3O4/c1-4-28-20-8-6-5-7-19(20)24-21(26)16(3)29-22(27)17-9-11-18(12-10-17)25-15(2)13-14-23-25/h5-14,16H,4H2,1-3H3,(H,24,26)
InChIKeyNHNNDPDGNJHEGK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.76
Rot. Bonds7

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 55425061) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID55425061
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc(-n2nccc2C)cc1
InChIInChI=1S/C22H23N3O4/c1-4-28-20-8-6-5-7-19(20)24-21(26)16(3)29-22(27)17-9-11-18(12-10-17)25-15(2)13-14-23-25/h5-14,16H,4H2,1-3H3,(H,24,26)
InChIKeyNHNNDPDGNJHEGK-UHFFFAOYSA-N
XLogP3.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553849
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553668
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
[(2R)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554214
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554229
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553639
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382298
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382297
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(piperidin-1-ylmethyl)benzoate
CID 27110204

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (CID 55425061) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is CCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc(-n2nccc2C)cc1.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is NHNNDPDGNJHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-28-20-8-6-5-7-19(20)24-21(26)16(3)29-22(27)17-9-11-18(12-10-17)25-15(2)13-14-23-25/h5-14,16H,4H2,1-3H3,(H,24,26).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 55425061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).