4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C18H22F3N3O5S — CID 58819850

IUPAC4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(C(F)(F)F)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CS(C)(=O)=O
InChIInChI=1S/C18H22F3N3O5S/c1-10-14(17(26)24(2)23-10)16(25)11-5-6-13(18(19,20)21)15(22-7-8-29-3)12(11)9-30(4,27)28/h5-6,22-23H,7-9H2,1-4H3
InChIKeyIGMNYXKAQFFCHH-UHFFFAOYSA-N
MW449.45 g/mol
LogP1.87
Rot. Bonds8

About 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 58819850) has the molecular formula C18H22F3N3O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID58819850
Molecular FormulaC18H22F3N3O5S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(C(F)(F)F)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CS(C)(=O)=O
InChIInChI=1S/C18H22F3N3O5S/c1-10-14(17(26)24(2)23-10)16(25)11-5-6-13(18(19,20)21)15(22-7-8-29-3)12(11)9-30(4,27)28/h5-6,22-23H,7-9H2,1-4H3
InChIKeyIGMNYXKAQFFCHH-UHFFFAOYSA-N
XLogP1.87
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 58819850) is 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is COCCNc1c(C(F)(F)F)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CS(C)(=O)=O.
What is the InChIKey of 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is IGMNYXKAQFFCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5S/c1-10-14(17(26)24(2)23-10)16(25)11-5-6-13(18(19,20)21)15(22-7-8-29-3)12(11)9-30(4,27)28/h5-6,22-23H,7-9H2,1-4H3.
What are the key properties of 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 449.45 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 58819850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).