methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate

C14H19F3N2O4 — CID 177063030

IUPACmethyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1nc(CCO)c(C(F)(F)F)cc1=O
InChIInChI=1S/C14H19F3N2O4/c1-8(2)6-11(13(22)23-3)19-12(21)7-9(14(15,16)17)10(18-19)4-5-20/h7-8,11,20H,4-6H2,1-3H3
InChIKeyRJZWHVWWQAYAJT-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.56
Rot. Bonds6

About methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate

methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate (PubChem CID 177063030) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
PubChem CID177063030
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Namemethyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1nc(CCO)c(C(F)(F)F)cc1=O
InChIInChI=1S/C14H19F3N2O4/c1-8(2)6-11(13(22)23-3)19-12(21)7-9(14(15,16)17)10(18-19)4-5-20/h7-8,11,20H,4-6H2,1-3H3
InChIKeyRJZWHVWWQAYAJT-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate (CID 177063030) is methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate is COC(=O)C(CC(C)C)n1nc(CCO)c(C(F)(F)F)cc1=O.
What is the InChIKey of methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The InChIKey is RJZWHVWWQAYAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-8(2)6-11(13(22)23-3)19-12(21)7-9(14(15,16)17)10(18-19)4-5-20/h7-8,11,20H,4-6H2,1-3H3.
What are the key properties of methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate has a molecular weight of 336.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 177063030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).