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

C17H20N4O2 — CID 138472270

IUPAC5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C)CC1=O
InChIInChI=1S/C17H20N4O2/c1-12-5-3-4-6-14(12)10-21-8-7-20(11-16(21)22)15-9-18-19-17(23)13(15)2/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyOQVFJIAUKOIYBZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.24
Rot. Bonds3

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

5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472270) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472270
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C)CC1=O
InChIInChI=1S/C17H20N4O2/c1-12-5-3-4-6-14(12)10-21-8-7-20(11-16(21)22)15-9-18-19-17(23)13(15)2/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyOQVFJIAUKOIYBZ-UHFFFAOYSA-N
XLogP1.24
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138472270) is 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C)CC1=O.
What is the InChIKey of 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is OQVFJIAUKOIYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12-5-3-4-6-14(12)10-21-8-7-20(11-16(21)22)15-9-18-19-17(23)13(15)2/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,23).
What are the key properties of 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 312.37 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).