[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate

C15H17F3N2O3S — CID 42728134

IUPAC[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cc(C(F)(F)F)nn1-c1cccc(C)c1
InChIInChI=1S/C15H17F3N2O3S/c1-3-4-8-24(21,22)23-14-10-13(15(16,17)18)19-20(14)12-7-5-6-11(2)9-12/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyALXNXZDVBAKHMK-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.71
Rot. Bonds6

About [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate

[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate (PubChem CID 42728134) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate
PubChem CID42728134
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cc(C(F)(F)F)nn1-c1cccc(C)c1
InChIInChI=1S/C15H17F3N2O3S/c1-3-4-8-24(21,22)23-14-10-13(15(16,17)18)19-20(14)12-7-5-6-11(2)9-12/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyALXNXZDVBAKHMK-UHFFFAOYSA-N
XLogP3.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.71
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-methylphenyl)pyrazol-5-yl] octane-1-sulfonate
CID 42658017
[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate
CID 42728117
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
phenyl N-methyl-N-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 123542293
sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate
CID 70297444
4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10403773
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3651634
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026
[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
CID 3359862
[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 42727573
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 24718430

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate?
The IUPAC name of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate (CID 42728134) is [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate.
What is the SMILES notation for [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate?
The canonical SMILES for [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1cc(C(F)(F)F)nn1-c1cccc(C)c1.
What is the InChIKey of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate?
The InChIKey is ALXNXZDVBAKHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-3-4-8-24(21,22)23-14-10-13(15(16,17)18)19-20(14)12-7-5-6-11(2)9-12/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate?
[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate has a molecular weight of 362.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] butane-1-sulfonate is sourced from PubChem (CID 42728134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).