4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one

C8H9F3N2O3 — CID 167173461

IUPAC4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(CO)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-4(3-14)16-5-2-12-13-7(15)6(5)8(9,10)11/h2,4,14H,3H2,1H3,(H,13,15)
InChIKeyXXFVXJAYSBQTJG-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.55
Rot. Bonds3

About 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167173461) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167173461
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(CO)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-4(3-14)16-5-2-12-13-7(15)6(5)8(9,10)11/h2,4,14H,3H2,1H3,(H,13,15)
InChIKeyXXFVXJAYSBQTJG-UHFFFAOYSA-N
XLogP0.55
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167173461) is 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(CO)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is XXFVXJAYSBQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-4(3-14)16-5-2-12-13-7(15)6(5)8(9,10)11/h2,4,14H,3H2,1H3,(H,13,15).
What are the key properties of 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 238.16 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167173461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).