5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one

C17H20ClN3O3 — CID 47072417

IUPAC5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
SMILESCOc1ccccc1C1(CNc2cn[nH]c(=O)c2Cl)CCOCC1
InChIInChI=1S/C17H20ClN3O3/c1-23-14-5-3-2-4-12(14)17(6-8-24-9-7-17)11-19-13-10-20-21-16(22)15(13)18/h2-5,10H,6-9,11H2,1H3,(H2,19,21,22)
InChIKeyXAGIUBSADKANNK-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.59
Rot. Bonds5

About 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one (PubChem CID 47072417) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
PubChem CID47072417
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
SMILESCOc1ccccc1C1(CNc2cn[nH]c(=O)c2Cl)CCOCC1
InChIInChI=1S/C17H20ClN3O3/c1-23-14-5-3-2-4-12(14)17(6-8-24-9-7-17)11-19-13-10-20-21-16(22)15(13)18/h2-5,10H,6-9,11H2,1H3,(H2,19,21,22)
InChIKeyXAGIUBSADKANNK-UHFFFAOYSA-N
XLogP2.59
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one (CID 47072417) is 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one is COc1ccccc1C1(CNc2cn[nH]c(=O)c2Cl)CCOCC1.
What is the InChIKey of 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
The InChIKey is XAGIUBSADKANNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-23-14-5-3-2-4-12(14)17(6-8-24-9-7-17)11-19-13-10-20-21-16(22)15(13)18/h2-5,10H,6-9,11H2,1H3,(H2,19,21,22).
What are the key properties of 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one has a molecular weight of 349.82 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 47072417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).