2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one

C19H25ClN2O3 — CID 118229024

IUPAC2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
SMILES[2H]C([2H])(OCCC)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H25ClN2O3/c1-5-10-24-12-14-6-8-15(9-7-14)13-25-16-11-21-22(19(2,3)4)18(23)17(16)20/h6-9,11H,5,10,12-13H2,1-4H3/i12D2
InChIKeyFJXFQWCYNOVXRJ-XUWBISKJSA-N
MW366.89 g/mol
LogP4.16
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one (PubChem CID 118229024) has the molecular formula C19H25ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
PubChem CID118229024
Molecular FormulaC19H25ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
SMILES[2H]C([2H])(OCCC)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H25ClN2O3/c1-5-10-24-12-14-6-8-15(9-7-14)13-25-16-11-21-22(19(2,3)4)18(23)17(16)20/h6-9,11H,5,10,12-13H2,1-4H3/i12D2
InChIKeyFJXFQWCYNOVXRJ-XUWBISKJSA-N
XLogP4.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 59678647
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629
2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
CID 90062690
2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
CID 90036732
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
CID 90062832
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate
CID 126513451
2-tert-butyl-4-chloro-5-[[4-(4-fluorobutan-2-yloxy)phenyl]methoxy]pyridazin-3-one
CID 24864644
5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 118229066
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
CID 90037171
2-tert-butyl-4-chloro-5-[[4-[1-(2-fluoroethoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293086

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one (CID 118229024) is 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one is [2H]C([2H])(OCCC)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one?
The InChIKey is FJXFQWCYNOVXRJ-XUWBISKJSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-5-10-24-12-14-6-8-15(9-7-14)13-25-16-11-21-22(19(2,3)4)18(23)17(16)20/h6-9,11H,5,10,12-13H2,1-4H3/i12D2.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one has a molecular weight of 366.89 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 118229024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).