2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C13H14F3N5O2 — CID 90517787

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CC(=O)NCC(F)(F)F)n2)n1
InChIInChI=1S/C13H14F3N5O2/c1-8-5-9(2)21(18-8)10-3-4-12(23)20(19-10)6-11(22)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,22)
InChIKeyIWFHFHCWDGQZRI-UHFFFAOYSA-N
MW329.28 g/mol
LogP0.72
Rot. Bonds4

About 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90517787) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90517787
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CC(=O)NCC(F)(F)F)n2)n1
InChIInChI=1S/C13H14F3N5O2/c1-8-5-9(2)21(18-8)10-3-4-12(23)20(19-10)6-11(22)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,22)
InChIKeyIWFHFHCWDGQZRI-UHFFFAOYSA-N
XLogP0.72
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 90517787) is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NCC(F)(F)F)n2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IWFHFHCWDGQZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-8-5-9(2)21(18-8)10-3-4-12(23)20(19-10)6-11(22)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,22).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 329.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90517787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).