1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one

C18H15F3N2O3S2 — CID 59632634

IUPAC1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C18H15F3N2O3S2/c1-11(24)10-23-14(9-17(22-23)18(19,20)21)16-7-6-15(27-16)12-4-3-5-13(8-12)28(2,25)26/h3-9H,10H2,1-2H3
InChIKeyTXBJXEIHDSIYDS-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.29
Rot. Bonds5

About 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one

1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one (PubChem CID 59632634) has the molecular formula C18H15F3N2O3S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
PubChem CID59632634
Molecular FormulaC18H15F3N2O3S2
Molecular Weight428.46 g/mol
Exact Mass428.05
IUPAC Name1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C18H15F3N2O3S2/c1-11(24)10-23-14(9-17(22-23)18(19,20)21)16-7-6-15(27-16)12-4-3-5-13(8-12)28(2,25)26/h3-9H,10H2,1-2H3
InChIKeyTXBJXEIHDSIYDS-UHFFFAOYSA-N
XLogP4.29
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one (CID 59632634) is 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one is CC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The InChIKey is TXBJXEIHDSIYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S2/c1-11(24)10-23-14(9-17(22-23)18(19,20)21)16-7-6-15(27-16)12-4-3-5-13(8-12)28(2,25)26/h3-9H,10H2,1-2H3.
What are the key properties of 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one has a molecular weight of 428.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 59632634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).