[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate

C19H18ClFN2O3S — CID 42727157

IUPAC[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H18ClFN2O3S/c1-19(2,3)17-12-18(23(22-17)15-8-6-14(21)7-9-15)26-27(24,25)16-10-4-13(20)5-11-16/h4-12H,1-3H3
InChIKeyPNNMLOQVWCGIBY-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.73
Rot. Bonds4

About [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate

[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate (PubChem CID 42727157) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
PubChem CID42727157
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H18ClFN2O3S/c1-19(2,3)17-12-18(23(22-17)15-8-6-14(21)7-9-15)26-27(24,25)16-10-4-13(20)5-11-16/h4-12H,1-3H3
InChIKeyPNNMLOQVWCGIBY-UHFFFAOYSA-N
XLogP4.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
CID 42727104
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate
CID 42726984
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 60516375
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
CID 42727037
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
CID 42727096
[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate
CID 42658017
3-tert-butyl-1-(4-fluorophenyl)-N-methylpyrazol-5-amine
CID 137395749
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid
CID 22696558
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
CID 42726926

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
The IUPAC name of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate (CID 42727157) is [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate is CC(C)(C)c1cc(OS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
The InChIKey is PNNMLOQVWCGIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c1-19(2,3)17-12-18(23(22-17)15-8-6-14(21)7-9-15)26-27(24,25)16-10-4-13(20)5-11-16/h4-12H,1-3H3.
What are the key properties of [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate has a molecular weight of 408.88 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 42727157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).