2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one

C14H19F3N2O3 — CID 167761131

IUPAC2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1CC(O)CC1(O)CCCCC1
InChIInChI=1S/C14H19F3N2O3/c15-14(16,17)10-6-12(21)19(18-8-10)9-11(20)7-13(22)4-2-1-3-5-13/h6,8,11,20,22H,1-5,7,9H2
InChIKeyMGJAKSGLXOMWNE-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one

2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 167761131) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one
PubChem CID167761131
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1CC(O)CC1(O)CCCCC1
InChIInChI=1S/C14H19F3N2O3/c15-14(16,17)10-6-12(21)19(18-8-10)9-11(20)7-13(22)4-2-1-3-5-13/h6,8,11,20,22H,1-5,7,9H2
InChIKeyMGJAKSGLXOMWNE-UHFFFAOYSA-N
XLogP1.71
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one (CID 167761131) is 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one is O=c1cc(C(F)(F)F)cnn1CC(O)CC1(O)CCCCC1.
What is the InChIKey of 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is MGJAKSGLXOMWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c15-14(16,17)10-6-12(21)19(18-8-10)9-11(20)7-13(22)4-2-1-3-5-13/h6,8,11,20,22H,1-5,7,9H2.
What are the key properties of 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one?
2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 320.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(1-hydroxycyclohexyl)propyl]-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167761131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).