5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

C17H20N4O3 — CID 138483783

IUPAC5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCOc1c(N2CCN(Cc3ccccc3C)C(=O)C2)cn[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-12-5-3-4-6-13(12)10-21-8-7-20(11-15(21)22)14-9-18-19-17(23)16(14)24-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyPXYRNLDTLNMHFK-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.94
Rot. Bonds4

About 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483783) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483783
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCOc1c(N2CCN(Cc3ccccc3C)C(=O)C2)cn[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-12-5-3-4-6-13(12)10-21-8-7-20(11-15(21)22)14-9-18-19-17(23)16(14)24-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyPXYRNLDTLNMHFK-UHFFFAOYSA-N
XLogP0.94
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138483783) is 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is COc1c(N2CCN(Cc3ccccc3C)C(=O)C2)cn[nH]c1=O.
What is the InChIKey of 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is PXYRNLDTLNMHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-5-3-4-6-13(12)10-21-8-7-20(11-15(21)22)14-9-18-19-17(23)16(14)24-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,23).
What are the key properties of 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 328.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).