N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide

C16H16F3N3O3 — CID 152994807

IUPACN-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(C(F)(F)F)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C16H16F3N3O3/c1-7-10(14(24)12-8(2)21-22(4)15(12)25)5-6-11(16(17,18)19)13(7)20-9(3)23/h5-6,21H,1-4H3,(H,20,23)
InChIKeyXBQYYMLMBQMDKY-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.54
Rot. Bonds3

About N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide

N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide (PubChem CID 152994807) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide
PubChem CID152994807
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC NameN-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(C(F)(F)F)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C16H16F3N3O3/c1-7-10(14(24)12-8(2)21-22(4)15(12)25)5-6-11(16(17,18)19)13(7)20-9(3)23/h5-6,21H,1-4H3,(H,20,23)
InChIKeyXBQYYMLMBQMDKY-UHFFFAOYSA-N
XLogP2.54
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide (CID 152994807) is N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1c(C(F)(F)F)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C.
What is the InChIKey of N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XBQYYMLMBQMDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-7-10(14(24)12-8(2)21-22(4)15(12)25)5-6-11(16(17,18)19)13(7)20-9(3)23/h5-6,21H,1-4H3,(H,20,23).
What are the key properties of N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide?
N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide has a molecular weight of 355.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 152994807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).