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

C22H23N3O3 — CID 2588675

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-4-24(19-8-6-5-7-9-19)21(26)15-28-22(27)18-10-12-20(13-11-18)25-17(3)14-16(2)23-25/h5-14H,4,15H2,1-3H3
InChIKeyYOAHKHDGABACIQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.70
Rot. Bonds6

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

[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2588675) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2588675
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-4-24(19-8-6-5-7-9-19)21(26)15-28-22(27)18-10-12-20(13-11-18)25-17(3)14-16(2)23-25/h5-14H,4,15H2,1-3H3
InChIKeyYOAHKHDGABACIQ-UHFFFAOYSA-N
XLogP3.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55705000
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
[2-(N-ethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507754
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588509
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55304653
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7489475
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
[2-(N-ethylanilino)-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512714
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502125
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588626

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2588675) is [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is CCN(C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is YOAHKHDGABACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-24(19-8-6-5-7-9-19)21(26)15-28-22(27)18-10-12-20(13-11-18)25-17(3)14-16(2)23-25/h5-14H,4,15H2,1-3H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2588675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).