2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C17H18F4N4O — CID 29217476

IUPAC2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(Cc3c(F)cccc3C(F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C17H18F4N4O/c1-23-5-7-24(8-6-23)12-9-16(26)25(22-10-12)11-13-14(17(19,20)21)3-2-4-15(13)18/h2-4,9-10H,5-8,11H2,1H3
InChIKeyMDEPYNLTWORADP-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.20
Rot. Bonds3

About 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 29217476) has the molecular formula C17H18F4N4O and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID29217476
Molecular FormulaC17H18F4N4O
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC Name2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(Cc3c(F)cccc3C(F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C17H18F4N4O/c1-23-5-7-24(8-6-23)12-9-16(26)25(22-10-12)11-13-14(17(19,20)21)3-2-4-15(13)18/h2-4,9-10H,5-8,11H2,1H3
InChIKeyMDEPYNLTWORADP-UHFFFAOYSA-N
XLogP2.20
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 29217476) is 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn(Cc3c(F)cccc3C(F)(F)F)c(=O)c2)CC1.
What is the InChIKey of 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is MDEPYNLTWORADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O/c1-23-5-7-24(8-6-23)12-9-16(26)25(22-10-12)11-13-14(17(19,20)21)3-2-4-15(13)18/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 370.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 29217476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).