5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one

C13H9F3N4O2 — CID 167745626

IUPAC5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one
SMILESO=c1c2nc[nH]c2cnn1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)22-9-3-1-2-8(4-9)6-20-12(21)11-10(5-19-20)17-7-18-11/h1-5,7H,6H2,(H,17,18)
InChIKeyJZTJGBXVINAYRU-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.07
Rot. Bonds3

About 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one

5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one (PubChem CID 167745626) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one
PubChem CID167745626
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Name5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one
SMILESO=c1c2nc[nH]c2cnn1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)22-9-3-1-2-8(4-9)6-20-12(21)11-10(5-19-20)17-7-18-11/h1-5,7H,6H2,(H,17,18)
InChIKeyJZTJGBXVINAYRU-UHFFFAOYSA-N
XLogP2.07
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
CID 52901333
3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 70101920
5-(2-cycloheptylethyl)-1H-imidazo[4,5-d]pyridazin-4-one
CID 166307256
4,5-dibromo-2-[(3-methoxyphenyl)methyl]pyridazin-3-one
CID 115576901
2,4-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole
CID 152523745
3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one
CID 154681762
2-oxo-N-pyridin-4-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 70804901
4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70784652
1-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrazole
CID 123966991
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100
6-(trifluoromethoxy)-1H-benzimidazol-4-ol
CID 131326188

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one (CID 167745626) is 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one is O=c1c2nc[nH]c2cnn1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The InChIKey is JZTJGBXVINAYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c14-13(15,16)22-9-3-1-2-8(4-9)6-20-12(21)11-10(5-19-20)17-7-18-11/h1-5,7H,6H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one has a molecular weight of 310.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 167745626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).