2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone

C16H15F3N2O3S — CID 173297255

IUPAC2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Cc1cn[nH]c1C1CC1
InChIInChI=1S/C16H15F3N2O3S/c1-25(23,24)14-7-11(16(17,18)19)4-5-12(14)13(22)6-10-8-20-21-15(10)9-2-3-9/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)
InChIKeyPGXAQOXJGQFRRE-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.13
Rot. Bonds5

About 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone

2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 173297255) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID173297255
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Cc1cn[nH]c1C1CC1
InChIInChI=1S/C16H15F3N2O3S/c1-25(23,24)14-7-11(16(17,18)19)4-5-12(14)13(22)6-10-8-20-21-15(10)9-2-3-9/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)
InChIKeyPGXAQOXJGQFRRE-UHFFFAOYSA-N
XLogP3.13
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone (CID 173297255) is 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Cc1cn[nH]c1C1CC1.
What is the InChIKey of 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PGXAQOXJGQFRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-25(23,24)14-7-11(16(17,18)19)4-5-12(14)13(22)6-10-8-20-21-15(10)9-2-3-9/h4-5,7-9H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone?
2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 372.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-1H-pyrazol-4-yl)-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 173297255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).