[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate

C22H34N2O3S — CID 42658017

IUPAC[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C22H34N2O3S/c1-6-7-8-9-10-11-16-28(25,26)27-21-17-20(22(3,4)5)23-24(21)19-14-12-18(2)13-15-19/h12-15,17H,6-11,16H2,1-5H3
InChIKeyJAAZCTDZRYYEFY-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.55
Rot. Bonds10

About [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate

[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate (PubChem CID 42658017) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate
PubChem CID42658017
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Name[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C22H34N2O3S/c1-6-7-8-9-10-11-16-28(25,26)27-21-17-20(22(3,4)5)23-24(21)19-14-12-18(2)13-15-19/h12-15,17H,6-11,16H2,1-5H3
InChIKeyJAAZCTDZRYYEFY-UHFFFAOYSA-N
XLogP5.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate
CID 42728134
(4-methylphenyl) decane-1-sulfonate
CID 87380183
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
CID 42727096
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide
CID 42732625
3,5-ditert-butyl-1-(4-methylphenyl)pyrazole
CID 23570444
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
CID 42727104
(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
CID 42733287
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
CID 5034269

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate?
The IUPAC name of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate (CID 42658017) is [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate.
What is the SMILES notation for [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate?
The canonical SMILES for [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate is CCCCCCCCS(=O)(=O)Oc1cc(C(C)(C)C)nn1-c1ccc(C)cc1.
What is the InChIKey of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate?
The InChIKey is JAAZCTDZRYYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-6-7-8-9-10-11-16-28(25,26)27-21-17-20(22(3,4)5)23-24(21)19-14-12-18(2)13-15-19/h12-15,17H,6-11,16H2,1-5H3.
What are the key properties of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate?
[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate has a molecular weight of 406.59 g/mol, XLogP of 5.55, 10 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-methylphenyl)pyrazol-5-yl] octane-1-sulfonate is sourced from PubChem (CID 42658017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).