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

C15H15F3N2O3S — CID 58765008

IUPAC2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CSC)c1=O
InChIInChI=1S/C15H15F3N2O3S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(23-15(16,17)18)6-9(11)8-24-2/h4-7,19H,3,8H2,1-2H3
InChIKeyAUDPLTOTPZYUNC-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.19
Rot. Bonds6

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

2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (PubChem CID 58765008) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
PubChem CID58765008
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CSC)c1=O
InChIInChI=1S/C15H15F3N2O3S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(23-15(16,17)18)6-9(11)8-24-2/h4-7,19H,3,8H2,1-2H3
InChIKeyAUDPLTOTPZYUNC-UHFFFAOYSA-N
XLogP3.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (CID 58765008) is 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CSC)c1=O.
What is the InChIKey of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The InChIKey is AUDPLTOTPZYUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(23-15(16,17)18)6-9(11)8-24-2/h4-7,19H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one has a molecular weight of 360.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58765008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).