1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C22H15F5N2O2S2 — CID 68655604

IUPAC1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
InChIInChI=1S/C22H15F5N2O2S2/c1-33(30,31)16-4-2-3-13(9-16)19-7-8-20(32-19)18-11-21(22(25,26)27)28-29(18)12-14-5-6-15(23)10-17(14)24/h2-11H,12H2,1H3
InChIKeyKMTFPMRUPSWRTQ-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.03
Rot. Bonds5

About 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 68655604) has the molecular formula C22H15F5N2O2S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID68655604
Molecular FormulaC22H15F5N2O2S2
Molecular Weight498.50 g/mol
Exact Mass498.05
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
InChIInChI=1S/C22H15F5N2O2S2/c1-33(30,31)16-4-2-3-13(9-16)19-7-8-20(32-19)18-11-21(22(25,26)27)28-29(18)12-14-5-6-15(23)10-17(14)24/h2-11H,12H2,1H3
InChIKeyKMTFPMRUPSWRTQ-UHFFFAOYSA-N
XLogP6.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 68655604) is 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KMTFPMRUPSWRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N2O2S2/c1-33(30,31)16-4-2-3-13(9-16)19-7-8-20(32-19)18-11-21(22(25,26)27)28-29(18)12-14-5-6-15(23)10-17(14)24/h2-11H,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 498.50 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68655604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).