1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone

C16H12F3N3O — CID 11461324

IUPAC1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(C(F)(F)F)cc2)nn2nc(C)ccc12
InChIInChI=1S/C16H12F3N3O/c1-9-3-8-13-14(10(2)23)15(21-22(13)20-9)11-4-6-12(7-5-11)16(17,18)19/h3-8H,1-2H3
InChIKeyZZGYKPAJVLNCNC-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.93
Rot. Bonds2

About 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone

1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone (PubChem CID 11461324) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone
PubChem CID11461324
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(C(F)(F)F)cc2)nn2nc(C)ccc12
InChIInChI=1S/C16H12F3N3O/c1-9-3-8-13-14(10(2)23)15(21-22(13)20-9)11-4-6-12(7-5-11)16(17,18)19/h3-8H,1-2H3
InChIKeyZZGYKPAJVLNCNC-UHFFFAOYSA-N
XLogP3.93
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone (CID 11461324) is 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone is CC(=O)c1c(-c2ccc(C(F)(F)F)cc2)nn2nc(C)ccc12.
What is the InChIKey of 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone?
The InChIKey is ZZGYKPAJVLNCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c1-9-3-8-13-14(10(2)23)15(21-22(13)20-9)11-4-6-12(7-5-11)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone?
1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone has a molecular weight of 319.29 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone is sourced from PubChem (CID 11461324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).