N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide

C16H16F3N3O5S — CID 87677979

IUPACN-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NC(=O)C(F)(F)F)c2C)c1=O
InChIInChI=1S/C16H16F3N3O5S/c1-4-22-14(24)10(7-20-22)13(23)9-5-6-11(28(3,26)27)12(8(9)2)21-15(25)16(17,18)19/h5-7,20H,4H2,1-3H3,(H,21,25)
InChIKeyVLLJSXHNUYBNOG-UHFFFAOYSA-N
MW419.38 g/mol
LogP1.64
Rot. Bonds5

About N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide

N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 87677979) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide
PubChem CID87677979
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC NameN-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NC(=O)C(F)(F)F)c2C)c1=O
InChIInChI=1S/C16H16F3N3O5S/c1-4-22-14(24)10(7-20-22)13(23)9-5-6-11(28(3,26)27)12(8(9)2)21-15(25)16(17,18)19/h5-7,20H,4H2,1-3H3,(H,21,25)
InChIKeyVLLJSXHNUYBNOG-UHFFFAOYSA-N
XLogP1.64
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide (CID 87677979) is N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NC(=O)C(F)(F)F)c2C)c1=O.
What is the InChIKey of N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is VLLJSXHNUYBNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-4-22-14(24)10(7-20-22)13(23)9-5-6-11(28(3,26)27)12(8(9)2)21-15(25)16(17,18)19/h5-7,20H,4H2,1-3H3,(H,21,25).
What are the key properties of N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide?
N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 419.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87677979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).