[3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

C26H25BrN4O3S — CID 176820092

IUPAC[3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(n3cc(-c4cnc5c(Br)cccc5n4)c(C4CC4)n3)C2)cc1
InChIInChI=1S/C26H25BrN4O3S/c1-16-5-9-20(10-6-16)35(32,33)34-15-17-11-19(12-17)31-14-21(25(30-31)18-7-8-18)24-13-28-26-22(27)3-2-4-23(26)29-24/h2-6,9-10,13-14,17-19H,7-8,11-12,15H2,1H3
InChIKeyQLUWTSNUIWFQAC-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.80
Rot. Bonds7

About [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

[3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (PubChem CID 176820092) has the molecular formula C26H25BrN4O3S and a molecular weight of 553.48 g/mol. Its IUPAC name is [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
PubChem CID176820092
Molecular FormulaC26H25BrN4O3S
Molecular Weight553.48 g/mol
Exact Mass552.08
IUPAC Name[3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(n3cc(-c4cnc5c(Br)cccc5n4)c(C4CC4)n3)C2)cc1
InChIInChI=1S/C26H25BrN4O3S/c1-16-5-9-20(10-6-16)35(32,33)34-15-17-11-19(12-17)31-14-21(25(30-31)18-7-8-18)24-13-28-26-22(27)3-2-4-23(26)29-24/h2-6,9-10,13-14,17-19H,7-8,11-12,15H2,1H3
InChIKeyQLUWTSNUIWFQAC-UHFFFAOYSA-N
XLogP5.80
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.80
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

[3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate
CID 170778236
tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
CID 176550475
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[3-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methanol
CID 175943757
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
[3-[4-amino-5-(2-phenylquinolin-7-yl)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 58730602
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 86667204
[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
CID 56632261

Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (CID 176820092) is [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(n3cc(-c4cnc5c(Br)cccc5n4)c(C4CC4)n3)C2)cc1.
What is the InChIKey of [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The InChIKey is QLUWTSNUIWFQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O3S/c1-16-5-9-20(10-6-16)35(32,33)34-15-17-11-19(12-17)31-14-21(25(30-31)18-7-8-18)24-13-28-26-22(27)3-2-4-23(26)29-24/h2-6,9-10,13-14,17-19H,7-8,11-12,15H2,1H3.
What are the key properties of [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
[3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate has a molecular weight of 553.48 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 176820092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).