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

C18H24ClN3O4 — CID 118229049

IUPAC2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)c(OCCCO)n1
InChIInChI=1S/C18H24ClN3O4/c1-12-6-7-13(16(21-12)25-9-5-8-23)11-26-14-10-20-22(18(2,3)4)17(24)15(14)19/h6-7,10,23H,5,8-9,11H2,1-4H3
InChIKeyDFIILDVXFZYPAK-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.70
Rot. Bonds7

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

2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one (PubChem CID 118229049) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one
PubChem CID118229049
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Name2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)c(OCCCO)n1
InChIInChI=1S/C18H24ClN3O4/c1-12-6-7-13(16(21-12)25-9-5-8-23)11-26-14-10-20-22(18(2,3)4)17(24)15(14)19/h6-7,10,23H,5,8-9,11H2,1-4H3
InChIKeyDFIILDVXFZYPAK-UHFFFAOYSA-N
XLogP2.70
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one (CID 118229049) is 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one is Cc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)c(OCCCO)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one?
The InChIKey is DFIILDVXFZYPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-12-6-7-13(16(21-12)25-9-5-8-23)11-26-14-10-20-22(18(2,3)4)17(24)15(14)19/h6-7,10,23H,5,8-9,11H2,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one has a molecular weight of 381.86 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 118229049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).