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

C15H15F3N2O2S — CID 58764976

IUPAC2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)cc2CSC)c1=O
InChIInChI=1S/C15H15F3N2O2S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(15(16,17)18)6-9(11)8-23-2/h4-7,19H,3,8H2,1-2H3
InChIKeyRDNWYGHAVROUQN-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.31
Rot. Bonds5

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

2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 58764976) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID58764976
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)cc2CSC)c1=O
InChIInChI=1S/C15H15F3N2O2S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(15(16,17)18)6-9(11)8-23-2/h4-7,19H,3,8H2,1-2H3
InChIKeyRDNWYGHAVROUQN-UHFFFAOYSA-N
XLogP3.31
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58764957
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
CID 139698594
2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile
CID 174247548
2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride
CID 23502553
2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 57436565
2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183179
4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 67197020
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
2-methylsulfanyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 112765166
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 58764976) is 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)cc2CSC)c1=O.
What is the InChIKey of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is RDNWYGHAVROUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(15(16,17)18)6-9(11)8-23-2/h4-7,19H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 344.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58764976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).