2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone

C21H20F3N3O4S2 — CID 59632267

IUPAC2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCOCC3)s2)c1
InChIInChI=1S/C21H20F3N3O4S2/c1-33(29,30)15-4-2-3-14(11-15)17-5-6-18(32-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-7-9-31-10-8-26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyYRCJDMFJZJPQBV-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.56
Rot. Bonds5

About 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 59632267) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID59632267
Molecular FormulaC21H20F3N3O4S2
Molecular Weight499.54 g/mol
Exact Mass499.08
IUPAC Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCOCC3)s2)c1
InChIInChI=1S/C21H20F3N3O4S2/c1-33(29,30)15-4-2-3-14(11-15)17-5-6-18(32-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-7-9-31-10-8-26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyYRCJDMFJZJPQBV-UHFFFAOYSA-N
XLogP3.56
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylethanone?
The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 59632267) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCOCC3)s2)c1.
What is the InChIKey of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is YRCJDMFJZJPQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-33(29,30)15-4-2-3-14(11-15)17-5-6-18(32-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-7-9-31-10-8-26/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 499.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-morpholin-4-ylethanone is sourced from PubChem (CID 59632267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).