(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone

C19H21N3O3 — CID 59961876

IUPAC(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone
SMILESCOc1c(C(=O)c2ccc(C)c3c2c(C)c(C)c(C)[n+]3[O-])cnn1C
InChIInChI=1S/C19H21N3O3/c1-10-7-8-14(18(23)15-9-20-21(5)19(15)25-6)16-12(3)11(2)13(4)22(24)17(10)16/h7-9H,1-6H3
InChIKeyNFYQVGRUPMLYGY-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.68
Rot. Bonds3

About (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone

(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone (PubChem CID 59961876) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone
PubChem CID59961876
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone
SMILESCOc1c(C(=O)c2ccc(C)c3c2c(C)c(C)c(C)[n+]3[O-])cnn1C
InChIInChI=1S/C19H21N3O3/c1-10-7-8-14(18(23)15-9-20-21(5)19(15)25-6)16-12(3)11(2)13(4)22(24)17(10)16/h7-9H,1-6H3
InChIKeyNFYQVGRUPMLYGY-UHFFFAOYSA-N
XLogP2.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate
CID 59961842
(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-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate
CID 54077259
[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] acetate
CID 54571262
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54513101
(3-bromo-2,4-dimethoxyphenyl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 103524383
[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate
CID 18616054
methyl 1,4-dimethylindazole-7-carboxylate
CID 58524149
(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54209190

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone?
The IUPAC name of (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone (CID 59961876) is (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone.
What is the SMILES notation for (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone?
The canonical SMILES for (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone is COc1c(C(=O)c2ccc(C)c3c2c(C)c(C)c(C)[n+]3[O-])cnn1C.
What is the InChIKey of (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone?
The InChIKey is NFYQVGRUPMLYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-10-7-8-14(18(23)15-9-20-21(5)19(15)25-6)16-12(3)11(2)13(4)22(24)17(10)16/h7-9H,1-6H3.
What are the key properties of (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone?
(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone is sourced from PubChem (CID 59961876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).