2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

C16H17F3N2O2S — CID 67102762

IUPAC2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCSc1c(C(F)(F)F)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C16H17F3N2O2S/c1-4-21-15(23)11(8-20-21)13(22)10-6-7-12(16(17,18)19)14(9(10)3)24-5-2/h6-8,20H,4-5H2,1-3H3
InChIKeyRYRAVYKTTLWFRD-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.87
Rot. Bonds5

About 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 67102762) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID67102762
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCSc1c(C(F)(F)F)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C16H17F3N2O2S/c1-4-21-15(23)11(8-20-21)13(22)10-6-7-12(16(17,18)19)14(9(10)3)24-5-2/h6-8,20H,4-5H2,1-3H3
InChIKeyRYRAVYKTTLWFRD-UHFFFAOYSA-N
XLogP3.87
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 67102762) is 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CCSc1c(C(F)(F)F)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C.
What is the InChIKey of 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is RYRAVYKTTLWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-4-21-15(23)11(8-20-21)13(22)10-6-7-12(16(17,18)19)14(9(10)3)24-5-2/h6-8,20H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 358.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-ethylsulfanyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 67102762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).