4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H8F3N3O2 — CID 146218658

IUPAC4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccc(O)cc3c2)c1C(F)(F)F
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)11-10(4-17-18-12(11)21)19-5-7-1-2-9(20)3-8(7)6-19/h1-6,20H,(H,18,21)
InChIKeyUKRMWHRZFWRNCA-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.44
Rot. Bonds1

About 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218658) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218658
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC Name4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccc(O)cc3c2)c1C(F)(F)F
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)11-10(4-17-18-12(11)21)19-5-7-1-2-9(20)3-8(7)6-19/h1-6,20H,(H,18,21)
InChIKeyUKRMWHRZFWRNCA-UHFFFAOYSA-N
XLogP2.44
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218658) is 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(-n2cc3ccc(O)cc3c2)c1C(F)(F)F.
What is the InChIKey of 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UKRMWHRZFWRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c14-13(15,16)11-10(4-17-18-12(11)21)19-5-7-1-2-9(20)3-8(7)6-19/h1-6,20H,(H,18,21).
What are the key properties of 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 295.22 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).