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

C19H20ClFN2O2 — CID 90062702

IUPAC2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(C#CCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C19H20ClFN2O2/c1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21/h7-10,12H,5,11,13H2,1-3H3
InChIKeyGXUSXZGOVILUFY-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.94
Rot. Bonds4

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

2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 90062702) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one
PubChem CID90062702
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(C#CCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C19H20ClFN2O2/c1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21/h7-10,12H,5,11,13H2,1-3H3
InChIKeyGXUSXZGOVILUFY-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one (CID 90062702) is 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(C#CCCF)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is GXUSXZGOVILUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21/h7-10,12H,5,11,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 362.83 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90062702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).