[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C23H33N3O3 — CID 46648363

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)CCc2c(C)nn(CC(C)C)c2C)c(C)c1
InChIInChI=1S/C23H33N3O3/c1-14(2)13-26-18(6)20(17(5)25-26)9-11-22(27)29-19(7)23(28)24-21-10-8-15(3)12-16(21)4/h8,10,12,14,19H,9,11,13H2,1-7H3,(H,24,28)
InChIKeyRYWCWTOOPVWKEI-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.28
Rot. Bonds8

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 46648363) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
PubChem CID46648363
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)CCc2c(C)nn(CC(C)C)c2C)c(C)c1
InChIInChI=1S/C23H33N3O3/c1-14(2)13-26-18(6)20(17(5)25-26)9-11-22(27)29-19(7)23(28)24-21-10-8-15(3)12-16(21)4/h8,10,12,14,19H,9,11,13H2,1-7H3,(H,24,28)
InChIKeyRYWCWTOOPVWKEI-UHFFFAOYSA-N
XLogP4.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648406
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46650684
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 46625923
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 55417635
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897
N-(2,4-dichlorophenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 24502572
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638657
N-(5-amino-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 120568461
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885278
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 27765922
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307737
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307732

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 46648363) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1ccc(NC(=O)C(C)OC(=O)CCc2c(C)nn(CC(C)C)c2C)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The InChIKey is RYWCWTOOPVWKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-14(2)13-26-18(6)20(17(5)25-26)9-11-22(27)29-19(7)23(28)24-21-10-8-15(3)12-16(21)4/h8,10,12,14,19H,9,11,13H2,1-7H3,(H,24,28).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 399.54 g/mol, XLogP of 4.28, 8 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] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 46648363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).