[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate

C19H17Cl2N3O5S — CID 42727104

IUPAC[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17Cl2N3O5S/c1-19(2,3)17-11-18(23(22-17)13-6-4-12(20)5-7-13)29-30(27,28)14-8-9-15(21)16(10-14)24(25)26/h4-11H,1-3H3
InChIKeyVIIRYUZIFACGIC-UHFFFAOYSA-N
MW470.33 g/mol
LogP5.15
Rot. Bonds5

About [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate

[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate (PubChem CID 42727104) has the molecular formula C19H17Cl2N3O5S and a molecular weight of 470.33 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
PubChem CID42727104
Molecular FormulaC19H17Cl2N3O5S
Molecular Weight470.33 g/mol
Exact Mass469.03
IUPAC Name[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17Cl2N3O5S/c1-19(2,3)17-11-18(23(22-17)13-6-4-12(20)5-7-13)29-30(27,28)14-8-9-15(21)16(10-14)24(25)26/h4-11H,1-3H3
InChIKeyVIIRYUZIFACGIC-UHFFFAOYSA-N
XLogP5.15
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate
CID 42727401
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
CID 42726926
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
CID 42727037
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] quinoline-8-sulfonate
CID 42726984
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate?
The IUPAC name of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate (CID 42727104) is [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate.
What is the SMILES notation for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate?
The canonical SMILES for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate is CC(C)(C)c1cc(OS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate?
The InChIKey is VIIRYUZIFACGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O5S/c1-19(2,3)17-11-18(23(22-17)13-6-4-12(20)5-7-13)29-30(27,28)14-8-9-15(21)16(10-14)24(25)26/h4-11H,1-3H3.
What are the key properties of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate?
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate has a molecular weight of 470.33 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 42727104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).