[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C25H25N3O4S — CID 59961830

IUPAC[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(C)c4c(C)c(C)c(C)nc34)cnn2C)cc1
InChIInChI=1S/C25H25N3O4S/c1-14-7-10-19(11-8-14)33(30,31)32-25-21(13-26-28(25)6)24(29)20-12-9-15(2)22-17(4)16(3)18(5)27-23(20)22/h7-13H,1-6H3
InChIKeyOGKVFQSCIOBHBW-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.51
Rot. Bonds5

About [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 59961830) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID59961830
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(C)c4c(C)c(C)c(C)nc34)cnn2C)cc1
InChIInChI=1S/C25H25N3O4S/c1-14-7-10-19(11-8-14)33(30,31)32-25-21(13-26-28(25)6)24(29)20-12-9-15(2)22-17(4)16(3)18(5)27-23(20)22/h7-13H,1-6H3
InChIKeyOGKVFQSCIOBHBW-UHFFFAOYSA-N
XLogP4.51
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate
CID 59961817
(5-methoxy-1-methylpyrazol-4-yl)-(1,3,4,8-tetramethylisoquinolin-5-yl)methanone
CID 59961886
[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate
CID 59961836
(5-methoxy-1-methylpyrazol-4-yl)-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-yl)methanone
CID 59961876
[1-methyl-4-(2,3,4,8-tetramethyl-1-oxidoquinolin-1-ium-5-carbonyl)pyrazol-5-yl] acetate
CID 59961842
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate
CID 11444411
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477
[1-methyl-4-(2,3,5-trimethylbenzoyl)pyrazol-5-yl] acetate
CID 54077259
(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate
CID 153210032
[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 54372596

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 59961830) is [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(C)c4c(C)c(C)c(C)nc34)cnn2C)cc1.
What is the InChIKey of [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is OGKVFQSCIOBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-14-7-10-19(11-8-14)33(30,31)32-25-21(13-26-28(25)6)24(29)20-12-9-15(2)22-17(4)16(3)18(5)27-23(20)22/h7-13H,1-6H3.
What are the key properties of [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 463.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59961830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).