[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate

C18H16F2N2O3S — CID 21314307

IUPAC[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)cc2)n(C(C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H16F2N2O3S/c1-12-11-18(25-26(23,24)17-9-7-16(20)8-10-17)22(21-12)13(2)14-3-5-15(19)6-4-14/h3-11,13H,1-2H3
InChIKeyAZEKOUYGOCONLA-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.85
Rot. Bonds5

About [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate

[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate (PubChem CID 21314307) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate
PubChem CID21314307
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)cc2)n(C(C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H16F2N2O3S/c1-12-11-18(25-26(23,24)17-9-7-16(20)8-10-17)22(21-12)13(2)14-3-5-15(19)6-4-14/h3-11,13H,1-2H3
InChIKeyAZEKOUYGOCONLA-UHFFFAOYSA-N
XLogP3.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.85
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

N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine
CID 162643002
N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
CID 162645795
N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 162646243
1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine
CID 162647430
[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
CID 2807897
[3-Methyl-4-(4-methylphenyl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-5-yl] 4-fluorobenzenesulfonate
CID 20335849
[4,5-Diphenyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 2-fluorobenzenesulfonate
CID 20335852
[3-Methyl-4-phenyl-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-5-yl] 2-fluorobenzenesulfonate
CID 20335899
[5-Methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzenesulfonate
CID 21314230
[5-Methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 4-fluorobenzenesulfonate
CID 21314276
[5-Methyl-2-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl] 3-chlorobenzenesulfonate
CID 21314288
[2-[1-(3,4-Dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate
CID 21314302

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate (CID 21314307) is [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate is Cc1cc(OS(=O)(=O)c2ccc(F)cc2)n(C(C)c2ccc(F)cc2)n1.
What is the InChIKey of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate?
The InChIKey is AZEKOUYGOCONLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c1-12-11-18(25-26(23,24)17-9-7-16(20)8-10-17)22(21-12)13(2)14-3-5-15(19)6-4-14/h3-11,13H,1-2H3.
What are the key properties of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate?
[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate has a molecular weight of 378.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 21314307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).