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

C15H14F3N3O5S — CID 87678603

IUPAC2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1NC(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O5S/c1-7-8(12(22)9-6-19-21(2)13(9)23)4-5-10(27(3,25)26)11(7)20-14(24)15(16,17)18/h4-6,19H,1-3H3,(H,20,24)
InChIKeyICOGVXJJUBDVMR-UHFFFAOYSA-N
MW405.35 g/mol
LogP1.16
Rot. Bonds4

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

2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide (PubChem CID 87678603) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide
PubChem CID87678603
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1NC(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O5S/c1-7-8(12(22)9-6-19-21(2)13(9)23)4-5-10(27(3,25)26)11(7)20-14(24)15(16,17)18/h4-6,19H,1-3H3,(H,20,24)
InChIKeyICOGVXJJUBDVMR-UHFFFAOYSA-N
XLogP1.16
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide (CID 87678603) is 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide?
The InChIKey is ICOGVXJJUBDVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5S/c1-7-8(12(22)9-6-19-21(2)13(9)23)4-5-10(27(3,25)26)11(7)20-14(24)15(16,17)18/h4-6,19H,1-3H3,(H,20,24).
What are the key properties of 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide?
2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide has a molecular weight of 405.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide is sourced from PubChem (CID 87678603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).