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

C17H21ClFN3O3 — CID 90038250

IUPAC2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C17H21ClFN3O3/c1-17(2,3)22-16(23)15(18)13(10-21-22)25-11-12-5-6-14(20-9-12)24-8-4-7-19/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyLRFJJHCPWOXDAP-UHFFFAOYSA-N
MW369.82 g/mol
LogP3.36
Rot. Bonds7

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

2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one (PubChem CID 90038250) has the molecular formula C17H21ClFN3O3 and a molecular weight of 369.82 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one
PubChem CID90038250
Molecular FormulaC17H21ClFN3O3
Molecular Weight369.82 g/mol
Exact Mass369.13
IUPAC Name2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C17H21ClFN3O3/c1-17(2,3)22-16(23)15(18)13(10-21-22)25-11-12-5-6-14(20-9-12)24-8-4-7-19/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyLRFJJHCPWOXDAP-UHFFFAOYSA-N
XLogP3.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one (CID 90038250) is 2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(OCCCF)nc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one?
The InChIKey is LRFJJHCPWOXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O3/c1-17(2,3)22-16(23)15(18)13(10-21-22)25-11-12-5-6-14(20-9-12)24-8-4-7-19/h5-6,9-10H,4,7-8,11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one has a molecular weight of 369.82 g/mol, XLogP of 3.36, 7 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-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90038250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).