2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one

C22H23ClN4O2 — CID 90062721

IUPAC2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(C#CCCn3ccnc3)cc2)c(Cl)c1=O
InChIInChI=1S/C22H23ClN4O2/c1-22(2,3)27-21(28)20(23)19(14-25-27)29-15-18-9-7-17(8-10-18)6-4-5-12-26-13-11-24-16-26/h7-11,13-14,16H,5,12,15H2,1-3H3
InChIKeyRLBVWDYZTNUHAI-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.87
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 90062721) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one
PubChem CID90062721
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(C#CCCn3ccnc3)cc2)c(Cl)c1=O
InChIInChI=1S/C22H23ClN4O2/c1-22(2,3)27-21(28)20(23)19(14-25-27)29-15-18-9-7-17(8-10-18)6-4-5-12-26-13-11-24-16-26/h7-11,13-14,16H,5,12,15H2,1-3H3
InChIKeyRLBVWDYZTNUHAI-UHFFFAOYSA-N
XLogP3.87
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one
CID 90062702
5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 139667808
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
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-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
CID 90036732
2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one
CID 88522153
2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
CID 118229024
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
2-tert-butyl-4-chloro-5-[[4-(4-fluorobutan-2-yloxy)phenyl]methoxy]pyridazin-3-one
CID 24864644
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
CID 90062832
2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293242
2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one
CID 90038797

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one (CID 90062721) is 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(C#CCCn3ccnc3)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is RLBVWDYZTNUHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-22(2,3)27-21(28)20(23)19(14-25-27)29-15-18-9-7-17(8-10-18)6-4-5-12-26-13-11-24-16-26/h7-11,13-14,16H,5,12,15H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 410.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(4-imidazol-1-ylbut-1-ynyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90062721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).