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

C19H25ClFN3O3 — CID 170124989

IUPAC2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(CCCOCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C19H25ClFN3O3/c1-19(2,3)24-18(25)17(20)16(12-23-24)27-13-14-6-7-15(22-11-14)5-4-9-26-10-8-21/h6-7,11-12H,4-5,8-10,13H2,1-3H3
InChIKeyXSKJIWCJCWMINL-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.54
Rot. Bonds9

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

2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one (PubChem CID 170124989) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one
PubChem CID170124989
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(CCCOCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C19H25ClFN3O3/c1-19(2,3)24-18(25)17(20)16(12-23-24)27-13-14-6-7-15(22-11-14)5-4-9-26-10-8-21/h6-7,11-12H,4-5,8-10,13H2,1-3H3
InChIKeyXSKJIWCJCWMINL-UHFFFAOYSA-N
XLogP3.54
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one (CID 170124989) is 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(CCCOCCF)nc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one?
The InChIKey is XSKJIWCJCWMINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-19(2,3)24-18(25)17(20)16(12-23-24)27-13-14-6-7-15(22-11-14)5-4-9-26-10-8-21/h6-7,11-12H,4-5,8-10,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one has a molecular weight of 397.88 g/mol, XLogP of 3.54, 9 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-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 170124989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).