[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate

C22H20FN3O3S — CID 42726984

IUPAC[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)c2cccc3cccnc23)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20FN3O3S/c1-22(2,3)19-14-20(26(25-19)17-11-9-16(23)10-12-17)29-30(27,28)18-8-4-6-15-7-5-13-24-21(15)18/h4-14H,1-3H3
InChIKeyUBLSYBOFUVBGIO-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.62
Rot. Bonds4

About [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate

[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate (PubChem CID 42726984) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate
PubChem CID42726984
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)c2cccc3cccnc23)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20FN3O3S/c1-22(2,3)19-14-20(26(25-19)17-11-9-16(23)10-12-17)29-30(27,28)18-8-4-6-15-7-5-13-24-21(15)18/h4-14H,1-3H3
InChIKeyUBLSYBOFUVBGIO-UHFFFAOYSA-N
XLogP4.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
(2-methoxyphenyl) quinoline-8-sulfonate
CID 15944591
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-8-sulfonamide
CID 5299496
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]naphthalene-1-carboxamide
CID 142696740
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[ethyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 1067288
[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 98366170
8-methylsulfanylsulfonylquinoline
CID 913226
[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate
CID 42658017
(5-fluoro-2-methylphenyl)-quinolin-8-ylsulfonylazanide
CID 5176779
(4-tert-butylcyclohexyl) quinoline-8-sulfonate
CID 14266014
3-tert-butyl-1-(4-fluorophenyl)-N-methylpyrazol-5-amine
CID 137395749
N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
CID 123344778

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate?
The IUPAC name of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate (CID 42726984) is [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate.
What is the SMILES notation for [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate?
The canonical SMILES for [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate is CC(C)(C)c1cc(OS(=O)(=O)c2cccc3cccnc23)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate?
The InChIKey is UBLSYBOFUVBGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-22(2,3)19-14-20(26(25-19)17-11-9-16(23)10-12-17)29-30(27,28)18-8-4-6-15-7-5-13-24-21(15)18/h4-14H,1-3H3.
What are the key properties of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate?
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate has a molecular weight of 425.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate is sourced from PubChem (CID 42726984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).