2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one

C15H15F3N2O5S — CID 58764993

IUPAC2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CS(C)(=O)=O)c1=O
InChIInChI=1S/C15H15F3N2O5S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(25-15(16,17)18)6-9(11)8-26(2,23)24/h4-7,19H,3,8H2,1-2H3
InChIKeyNKRXSRBPCLBHRC-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.87
Rot. Bonds6

About 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one

2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (PubChem CID 58764993) has the molecular formula C15H15F3N2O5S and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
PubChem CID58764993
Molecular FormulaC15H15F3N2O5S
Molecular Weight392.36 g/mol
Exact Mass392.07
IUPAC Name2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CS(C)(=O)=O)c1=O
InChIInChI=1S/C15H15F3N2O5S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(25-15(16,17)18)6-9(11)8-26(2,23)24/h4-7,19H,3,8H2,1-2H3
InChIKeyNKRXSRBPCLBHRC-UHFFFAOYSA-N
XLogP1.87
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (CID 58764993) is 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CS(C)(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The InChIKey is NKRXSRBPCLBHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(25-15(16,17)18)6-9(11)8-26(2,23)24/h4-7,19H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one has a molecular weight of 392.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58764993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).