4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one

C16H19ClFN3O3 — CID 123331398

IUPAC4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(OCc2ccc(OCCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C16H19ClFN3O3/c1-11(2)21-16(22)15(17)13(9-20-21)24-10-12-4-5-14(19-8-12)23-7-3-6-18/h4-5,8-9,11H,3,6-7,10H2,1-2H3
InChIKeyRGWWPVCYGLMKSS-UHFFFAOYSA-N
MW355.80 g/mol
LogP3.19
Rot. Bonds8

About 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one (PubChem CID 123331398) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one
PubChem CID123331398
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(OCc2ccc(OCCCF)nc2)c(Cl)c1=O
InChIInChI=1S/C16H19ClFN3O3/c1-11(2)21-16(22)15(17)13(9-20-21)24-10-12-4-5-14(19-8-12)23-7-3-6-18/h4-5,8-9,11H,3,6-7,10H2,1-2H3
InChIKeyRGWWPVCYGLMKSS-UHFFFAOYSA-N
XLogP3.19
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 53.19
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 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one (CID 123331398) is 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(OCc2ccc(OCCCF)nc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one?
The InChIKey is RGWWPVCYGLMKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c1-11(2)21-16(22)15(17)13(9-20-21)24-10-12-4-5-14(19-8-12)23-7-3-6-18/h4-5,8-9,11H,3,6-7,10H2,1-2H3.
What are the key properties of 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one has a molecular weight of 355.80 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 123331398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).