2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one

C18H23ClFN3O2 — CID 144572042

IUPAC2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(CCCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C18H23ClFN3O2/c1-18(2,3)23-17(24)16(19)15(11-22-23)25-12-13-7-8-14(21-10-13)6-4-5-9-20/h7-8,10-11H,4-6,9,12H2,1-3H3
InChIKeyJVHVIMKSHFHAJD-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.92
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one (PubChem CID 144572042) has the molecular formula C18H23ClFN3O2 and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one
PubChem CID144572042
Molecular FormulaC18H23ClFN3O2
Molecular Weight367.85 g/mol
Exact Mass367.15
IUPAC Name2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(CCCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C18H23ClFN3O2/c1-18(2,3)23-17(24)16(19)15(11-22-23)25-12-13-7-8-14(21-10-13)6-4-5-9-20/h7-8,10-11H,4-6,9,12H2,1-3H3
InChIKeyJVHVIMKSHFHAJD-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one (CID 144572042) is 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(CCCCF)nc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one?
The InChIKey is JVHVIMKSHFHAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O2/c1-18(2,3)23-17(24)16(19)15(11-22-23)25-12-13-7-8-14(21-10-13)6-4-5-9-20/h7-8,10-11H,4-6,9,12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one has a molecular weight of 367.85 g/mol, XLogP of 3.92, 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-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 144572042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).