1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C20H17F3N4O2S2 — CID 59632338

IUPAC1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCn3ccnc3)s2)c1
InChIInChI=1S/C20H17F3N4O2S2/c1-31(28,29)15-4-2-3-14(11-15)17-5-6-18(30-17)16-12-19(20(21,22)23)25-27(16)10-9-26-8-7-24-13-26/h2-8,11-13H,9-10H2,1H3
InChIKeyJEHPELADNWMXLV-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.60
Rot. Bonds6

About 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 59632338) has the molecular formula C20H17F3N4O2S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID59632338
Molecular FormulaC20H17F3N4O2S2
Molecular Weight466.51 g/mol
Exact Mass466.07
IUPAC Name1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCn3ccnc3)s2)c1
InChIInChI=1S/C20H17F3N4O2S2/c1-31(28,29)15-4-2-3-14(11-15)17-5-6-18(30-17)16-12-19(20(21,22)23)25-27(16)10-9-26-8-7-24-13-26/h2-8,11-13H,9-10H2,1H3
InChIKeyJEHPELADNWMXLV-UHFFFAOYSA-N
XLogP4.60
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 59632338) is 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCn3ccnc3)s2)c1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is JEHPELADNWMXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S2/c1-31(28,29)15-4-2-3-14(11-15)17-5-6-18(30-17)16-12-19(20(21,22)23)25-27(16)10-9-26-8-7-24-13-26/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 466.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59632338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).