2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C21H20F3N3O3S2 — CID 59631887

IUPAC2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCCC3)s2)c1
InChIInChI=1S/C21H20F3N3O3S2/c1-32(29,30)15-6-4-5-14(11-15)17-7-8-18(31-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyQJOPFPNBHPYYBG-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.32
Rot. Bonds5

About 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 59631887) has the molecular formula C21H20F3N3O3S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID59631887
Molecular FormulaC21H20F3N3O3S2
Molecular Weight483.54 g/mol
Exact Mass483.09
IUPAC Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCCC3)s2)c1
InChIInChI=1S/C21H20F3N3O3S2/c1-32(29,30)15-6-4-5-14(11-15)17-7-8-18(31-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyQJOPFPNBHPYYBG-UHFFFAOYSA-N
XLogP4.32
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 59631887) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCCC3)s2)c1.
What is the InChIKey of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QJOPFPNBHPYYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S2/c1-32(29,30)15-6-4-5-14(11-15)17-7-8-18(31-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13H2,1H3.
What are the key properties of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 483.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 59631887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).