[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate

C16H18N2O3 — CID 54077259

IUPAC[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2cc(C)cc(C)c2C)cnn1C
InChIInChI=1S/C16H18N2O3/c1-9-6-10(2)11(3)13(7-9)15(20)14-8-17-18(5)16(14)21-12(4)19/h6-8H,1-5H3
InChIKeyMKOWDLGHWHTOOE-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.50
Rot. Bonds3

About [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate

[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate (PubChem CID 54077259) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate
PubChem CID54077259
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2cc(C)cc(C)c2C)cnn1C
InChIInChI=1S/C16H18N2O3/c1-9-6-10(2)11(3)13(7-9)15(20)14-8-17-18(5)16(14)21-12(4)19/h6-8H,1-5H3
InChIKeyMKOWDLGHWHTOOE-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] acetate
CID 54571262
[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate
CID 59961842
(1,5-dimethylpyrazol-4-yl)-(2-methoxy-4,6-dimethylphenyl)methanone
CID 106681934
[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54513101
(5-methoxy-1-methylpyrazol-4-yl)-(1,3,4,8-tetramethylisoquinolin-5-yl)methanone
CID 59961886
ethane;1-(2,3,5-trimethylphenyl)ethanone
CID 145375991
1-methyl-5-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82294230
(1,4-dimethylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 112742471
(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone
CID 59961876
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
(1,5-dimethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 105096035

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate?
The IUPAC name of [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate (CID 54077259) is [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate?
The canonical SMILES for [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(C(=O)c2cc(C)cc(C)c2C)cnn1C.
What is the InChIKey of [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate?
The InChIKey is MKOWDLGHWHTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9-6-10(2)11(3)13(7-9)15(20)14-8-17-18(5)16(14)21-12(4)19/h6-8H,1-5H3.
What are the key properties of [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate?
[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate has a molecular weight of 286.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 54077259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).