[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C18H23N3O3 — CID 55506736

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)CCn2nc(C)cc2C)c1
InChIInChI=1S/C18H23N3O3/c1-12-6-5-7-16(10-12)19-18(23)15(4)24-17(22)8-9-21-14(3)11-13(2)20-21/h5-7,10-11,15H,8-9H2,1-4H3,(H,19,23)
InChIKeyVKEUWGRRJVSYQR-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.77
Rot. Bonds6

About [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55506736) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55506736
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)CCn2nc(C)cc2C)c1
InChIInChI=1S/C18H23N3O3/c1-12-6-5-7-16(10-12)19-18(23)15(4)24-17(22)8-9-21-14(3)11-13(2)20-21/h5-7,10-11,15H,8-9H2,1-4H3,(H,19,23)
InChIKeyVKEUWGRRJVSYQR-UHFFFAOYSA-N
XLogP2.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727127
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449590
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562628
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524425
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783746
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783747
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811721
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767207
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449776
2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55506736) is [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cccc(NC(=O)C(C)OC(=O)CCn2nc(C)cc2C)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is VKEUWGRRJVSYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-6-5-7-16(10-12)19-18(23)15(4)24-17(22)8-9-21-14(3)11-13(2)20-21/h5-7,10-11,15H,8-9H2,1-4H3,(H,19,23).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 329.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55506736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).