[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

C23H25N3O3 — CID 46687654

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2ccc(Cn3cccn3)cc2)c(C)c1
InChIInChI=1S/C23H25N3O3/c1-15-12-16(2)21(17(3)13-15)25-22(27)18(4)29-23(28)20-8-6-19(7-9-20)14-26-11-5-10-24-26/h5-13,18H,14H2,1-4H3,(H,25,27)
InChIKeyNGAHSYVAOFWEEJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.04
Rot. Bonds6

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 46687654) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID46687654
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2ccc(Cn3cccn3)cc2)c(C)c1
InChIInChI=1S/C23H25N3O3/c1-15-12-16(2)21(17(3)13-15)25-22(27)18(4)29-23(28)20-8-6-19(7-9-20)14-26-11-5-10-24-26/h5-13,18H,14H2,1-4H3,(H,25,27)
InChIKeyNGAHSYVAOFWEEJ-UHFFFAOYSA-N
XLogP4.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769098
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 55503441
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687766
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 24626793
(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate
CID 30002423
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (CID 46687654) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is Cc1cc(C)c(NC(=O)C(C)OC(=O)c2ccc(Cn3cccn3)cc2)c(C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is NGAHSYVAOFWEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15-12-16(2)21(17(3)13-15)25-22(27)18(4)29-23(28)20-8-6-19(7-9-20)14-26-11-5-10-24-26/h5-13,18H,14H2,1-4H3,(H,25,27).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 46687654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).