[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate

C20H21N3O4 — CID 59961842

IUPAC[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2ccc(C)c3c2c(C)c(C)c(C)[n+]3[O-])cnn1C
InChIInChI=1S/C20H21N3O4/c1-10-7-8-15(17-12(3)11(2)13(4)23(26)18(10)17)19(25)16-9-21-22(6)20(16)27-14(5)24/h7-9H,1-6H3
InChIKeyIJOPLCIAOMBKDN-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.60
Rot. Bonds3

About [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate

[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate (PubChem CID 59961842) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate
PubChem CID59961842
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2ccc(C)c3c2c(C)c(C)c(C)[n+]3[O-])cnn1C
InChIInChI=1S/C20H21N3O4/c1-10-7-8-15(17-12(3)11(2)13(4)23(26)18(10)17)19(25)16-9-21-22(6)20(16)27-14(5)24/h7-9H,1-6H3
InChIKeyIJOPLCIAOMBKDN-UHFFFAOYSA-N
XLogP2.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone
CID 59961876
[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate
CID 54077259
[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] acetate
CID 54571262
(5-methoxy-1-methylpyrazol-4-yl)-(1,3,4,8-tetramethylisoquinolin-5-yl)methanone
CID 59961886
[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate
CID 59961817
[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59961830
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate
CID 54568952
[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate
CID 18616054
(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54209190
2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
CID 54363909
[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 146669068

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate?
The IUPAC name of [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate (CID 59961842) is [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate?
The canonical SMILES for [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(C(=O)c2ccc(C)c3c2c(C)c(C)c(C)[n+]3[O-])cnn1C.
What is the InChIKey of [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate?
The InChIKey is IJOPLCIAOMBKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-10-7-8-15(17-12(3)11(2)13(4)23(26)18(10)17)19(25)16-9-21-22(6)20(16)27-14(5)24/h7-9H,1-6H3.
What are the key properties of [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate?
[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate has a molecular weight of 367.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 59961842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).