[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate

C22H23FN2O3S — CID 21314276

IUPAC[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)cc2)n(C(C)c2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C22H23FN2O3S/c1-15-13-22(28-29(26,27)21-11-9-20(23)10-12-21)25(24-15)16(2)18-8-7-17-5-3-4-6-19(17)14-18/h7-14,16H,3-6H2,1-2H3
InChIKeyGTFROQINTXANKX-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.59
Rot. Bonds5

About [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate

[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate (PubChem CID 21314276) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate
PubChem CID21314276
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)cc2)n(C(C)c2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C22H23FN2O3S/c1-15-13-22(28-29(26,27)21-11-9-20(23)10-12-21)25(24-15)16(2)18-8-7-17-5-3-4-6-19(17)14-18/h7-14,16H,3-6H2,1-2H3
InChIKeyGTFROQINTXANKX-UHFFFAOYSA-N
XLogP4.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.59
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-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate (CID 21314276) is [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate is Cc1cc(OS(=O)(=O)c2ccc(F)cc2)n(C(C)c2ccc3c(c2)CCCC3)n1.
What is the InChIKey of [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate?
The InChIKey is GTFROQINTXANKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-15-13-22(28-29(26,27)21-11-9-20(23)10-12-21)25(24-15)16(2)18-8-7-17-5-3-4-6-19(17)14-18/h7-14,16H,3-6H2,1-2H3.
What are the key properties of [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate?
[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate has a molecular weight of 414.50 g/mol, XLogP of 4.59, 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-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 21314276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).