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

C23H23N3O4 — CID 8643990

IUPAC[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-16-11-14-25-26(16)21-9-7-20(8-10-21)23(29)30-15-22(28)19-5-3-18(4-6-19)12-13-24-17(2)27/h3-11,14H,12-13,15H2,1-2H3,(H,24,27)
InChIKeyVBNJCXYMBKDHTH-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.90
Rot. Bonds8

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

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8643990) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8643990
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-16-11-14-25-26(16)21-9-7-20(8-10-21)23(29)30-15-22(28)19-5-3-18(4-6-19)12-13-24-17(2)27/h3-11,14H,12-13,15H2,1-2H3,(H,24,27)
InChIKeyVBNJCXYMBKDHTH-UHFFFAOYSA-N
XLogP2.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9457981
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552909
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9460448
[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-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382285
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35309859

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8643990) is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1.
What is the InChIKey of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is VBNJCXYMBKDHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-16-11-14-25-26(16)21-9-7-20(8-10-21)23(29)30-15-22(28)19-5-3-18(4-6-19)12-13-24-17(2)27/h3-11,14H,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 405.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8643990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).