2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate

C19H16F4N2O3S — CID 58806642

IUPAC2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16F4N2O3S/c1-29(26,27)28-11-10-13-2-4-14(5-3-13)17-12-18(19(21,22)23)24-25(17)16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3
InChIKeyYOOGPYWPLQOCRV-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.22
Rot. Bonds6

About 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate

2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate (PubChem CID 58806642) has the molecular formula C19H16F4N2O3S and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate
PubChem CID58806642
Molecular FormulaC19H16F4N2O3S
Molecular Weight428.41 g/mol
Exact Mass428.08
IUPAC Name2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16F4N2O3S/c1-29(26,27)28-11-10-13-2-4-14(5-3-13)17-12-18(19(21,22)23)24-25(17)16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3
InChIKeyYOOGPYWPLQOCRV-UHFFFAOYSA-N
XLogP4.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.22
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 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate (CID 58806642) is 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate?
The InChIKey is YOOGPYWPLQOCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3S/c1-29(26,27)28-11-10-13-2-4-14(5-3-13)17-12-18(19(21,22)23)24-25(17)16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate?
2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate has a molecular weight of 428.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 58806642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).