[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate

C21H21N3O3 — CID 46629971

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cccn3)cc2)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-14-5-10-19(15(2)13-14)23-20(25)16(3)27-21(26)17-6-8-18(9-7-17)24-12-4-11-22-24/h4-13,16H,1-3H3,(H,23,25)
InChIKeyRZMHJIHYVJDPDV-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.67
Rot. Bonds5

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate (PubChem CID 46629971) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
PubChem CID46629971
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cccn3)cc2)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-14-5-10-19(15(2)13-14)23-20(25)16(3)27-21(26)17-6-8-18(9-7-17)24-12-4-11-22-24/h4-13,16H,1-3H3,(H,23,25)
InChIKeyRZMHJIHYVJDPDV-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate 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

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 8956278
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 43026852
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46622263
propan-2-yl 4-[(4-pyrazol-1-ylbenzoyl)amino]benzoate
CID 17497737
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687654

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate (CID 46629971) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cccn3)cc2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
The InChIKey is RZMHJIHYVJDPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-5-10-19(15(2)13-14)23-20(25)16(3)27-21(26)17-6-8-18(9-7-17)24-12-4-11-22-24/h4-13,16H,1-3H3,(H,23,25).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate has a molecular weight of 363.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 46629971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).