[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C26H23N3O3 — CID 35308448

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O3/c1-19-15-16-27-29(19)23-13-11-21(12-14-23)26(31)32-18-25(30)28-24-10-6-5-9-22(24)17-20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,28,30)
InChIKeyBUCGGHMYAUHHME-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.57
Rot. Bonds7

About [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 35308448) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID35308448
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O3/c1-19-15-16-27-29(19)23-13-11-21(12-14-23)26(31)32-18-25(30)28-24-10-6-5-9-22(24)17-20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,28,30)
InChIKeyBUCGGHMYAUHHME-UHFFFAOYSA-N
XLogP4.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 36708103
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35309859
[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112455
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552639
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554472
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552464
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552225
[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605439

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 35308448) is [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is BUCGGHMYAUHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-19-15-16-27-29(19)23-13-11-21(12-14-23)26(31)32-18-25(30)28-24-10-6-5-9-22(24)17-20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,28,30).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 425.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 35308448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).