[5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate

C19H16ClF3N2O3S — CID 21314288

IUPAC[5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2cccc(Cl)c2)n(C(C)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H16ClF3N2O3S/c1-12-9-18(28-29(26,27)17-8-4-7-16(20)11-17)25(24-12)13(2)14-5-3-6-15(10-14)19(21,22)23/h3-11,13H,1-2H3
InChIKeyFNECXCSTEVHMIE-UHFFFAOYSA-N
MW444.86 g/mol
LogP5.24
Rot. Bonds5

About [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate

[5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate (PubChem CID 21314288) has the molecular formula C19H16ClF3N2O3S and a molecular weight of 444.86 g/mol. Its IUPAC name is [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate.

Molecular Properties

Compound Name[5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate
PubChem CID21314288
Molecular FormulaC19H16ClF3N2O3S
Molecular Weight444.86 g/mol
Exact Mass444.05
IUPAC Name[5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2cccc(Cl)c2)n(C(C)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H16ClF3N2O3S/c1-12-9-18(28-29(26,27)17-8-4-7-16(20)11-17)25(24-12)13(2)14-5-3-6-15(10-14)19(21,22)23/h3-11,13H,1-2H3
InChIKeyFNECXCSTEVHMIE-UHFFFAOYSA-N
XLogP5.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.86
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate?
The IUPAC name of [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate (CID 21314288) is [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate.
What is the SMILES notation for [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate?
The canonical SMILES for [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate is Cc1cc(OS(=O)(=O)c2cccc(Cl)c2)n(C(C)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate?
The InChIKey is FNECXCSTEVHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3S/c1-12-9-18(28-29(26,27)17-8-4-7-16(20)11-17)25(24-12)13(2)14-5-3-6-15(10-14)19(21,22)23/h3-11,13H,1-2H3.
What are the key properties of [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate?
[5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate has a molecular weight of 444.86 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate is sourced from PubChem (CID 21314288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).