1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone

C17H19F3N2OS — CID 71471391

IUPAC1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone
SMILESCCC(CC)n1nc(C(F)(F)F)cc1C(=O)CSc1ccccc1
InChIInChI=1S/C17H19F3N2OS/c1-3-12(4-2)22-14(10-16(21-22)17(18,19)20)15(23)11-24-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3
InChIKeyZJIIHILDWBBJSF-UHFFFAOYSA-N
MW356.41 g/mol
LogP5.24
Rot. Bonds7

About 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone

1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone (PubChem CID 71471391) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone
PubChem CID71471391
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC Name1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone
SMILESCCC(CC)n1nc(C(F)(F)F)cc1C(=O)CSc1ccccc1
InChIInChI=1S/C17H19F3N2OS/c1-3-12(4-2)22-14(10-16(21-22)17(18,19)20)15(23)11-24-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3
InChIKeyZJIIHILDWBBJSF-UHFFFAOYSA-N
XLogP5.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone (CID 71471391) is 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone is CCC(CC)n1nc(C(F)(F)F)cc1C(=O)CSc1ccccc1.
What is the InChIKey of 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone?
The InChIKey is ZJIIHILDWBBJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c1-3-12(4-2)22-14(10-16(21-22)17(18,19)20)15(23)11-24-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone?
1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone has a molecular weight of 356.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 71471391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).