1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one

C17H23N3O2 — CID 82421034

IUPAC1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one
SMILESCOc1cccc(-n2nc(CNCC(C)C)c(=O)cc2C)c1
InChIInChI=1S/C17H23N3O2/c1-12(2)10-18-11-16-17(21)8-13(3)20(19-16)14-6-5-7-15(9-14)22-4/h5-9,12,18H,10-11H2,1-4H3
InChIKeyUNHNWEWINYHACQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.30
Rot. Bonds6

About 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one

1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one (PubChem CID 82421034) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one
PubChem CID82421034
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one
SMILESCOc1cccc(-n2nc(CNCC(C)C)c(=O)cc2C)c1
InChIInChI=1S/C17H23N3O2/c1-12(2)10-18-11-16-17(21)8-13(3)20(19-16)14-6-5-7-15(9-14)22-4/h5-9,12,18H,10-11H2,1-4H3
InChIKeyUNHNWEWINYHACQ-UHFFFAOYSA-N
XLogP2.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one?
The IUPAC name of 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one (CID 82421034) is 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one?
The canonical SMILES for 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one is COc1cccc(-n2nc(CNCC(C)C)c(=O)cc2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one?
The InChIKey is UNHNWEWINYHACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)10-18-11-16-17(21)8-13(3)20(19-16)14-6-5-7-15(9-14)22-4/h5-9,12,18H,10-11H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one?
1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one has a molecular weight of 301.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one is sourced from PubChem (CID 82421034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).