2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C18H15F4N5O2 — CID 56724618

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C18H15F4N5O2/c1-10-7-11(2)27(24-10)15-5-6-17(29)26(25-15)9-16(28)23-12-3-4-14(19)13(8-12)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,28)
InChIKeyYYQTVTMLDBEXNQ-UHFFFAOYSA-N
MW409.34 g/mol
LogP2.84
Rot. Bonds4

About 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 56724618) has the molecular formula C18H15F4N5O2 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID56724618
Molecular FormulaC18H15F4N5O2
Molecular Weight409.34 g/mol
Exact Mass409.12
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C18H15F4N5O2/c1-10-7-11(2)27(24-10)15-5-6-17(29)26(25-15)9-16(28)23-12-3-4-14(19)13(8-12)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,28)
InChIKeyYYQTVTMLDBEXNQ-UHFFFAOYSA-N
XLogP2.84
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.84
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-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 56724618) is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YYQTVTMLDBEXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O2/c1-10-7-11(2)27(24-10)15-5-6-17(29)26(25-15)9-16(28)23-12-3-4-14(19)13(8-12)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,28).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.34 g/mol, XLogP of 2.84, 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-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 56724618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).