4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C14H10F3N3O2 — CID 146219695

IUPAC4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccccc3c2CO)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-6,21H,7H2,(H,19,22)
InChIKeyULFNBKVKTYFHGR-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.22
Rot. Bonds2

About 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219695) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219695
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccccc3c2CO)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-6,21H,7H2,(H,19,22)
InChIKeyULFNBKVKTYFHGR-UHFFFAOYSA-N
XLogP2.22
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219695) is 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(-n2cc3ccccc3c2CO)c1C(F)(F)F.
What is the InChIKey of 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is ULFNBKVKTYFHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-6,21H,7H2,(H,19,22).
What are the key properties of 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 309.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).