2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one

C17H23N4O2+ — CID 5060361

IUPAC2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one
SMILESC[NH+]1CCN(C(=O)CN2NC(c3ccccc3)=CCC2=O)CC1
InChIInChI=1S/C17H22N4O2/c1-19-9-11-20(12-10-19)17(23)13-21-16(22)8-7-15(18-21)14-5-3-2-4-6-14/h2-7,18H,8-13H2,1H3/p+1
InChIKeyJRTUFFSFEHALHA-UHFFFAOYSA-O
MW315.40 g/mol
LogP-0.88
Rot. Bonds3

About 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one

2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one (PubChem CID 5060361) has the molecular formula C17H23N4O2+ and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one
PubChem CID5060361
Molecular FormulaC17H23N4O2+
Molecular Weight315.40 g/mol
Exact Mass315.18
IUPAC Name2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one
SMILESC[NH+]1CCN(C(=O)CN2NC(c3ccccc3)=CCC2=O)CC1
InChIInChI=1S/C17H22N4O2/c1-19-9-11-20(12-10-19)17(23)13-21-16(22)8-7-15(18-21)14-5-3-2-4-6-14/h2-7,18H,8-13H2,1H3/p+1
InChIKeyJRTUFFSFEHALHA-UHFFFAOYSA-O
XLogP-0.88
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one
CID 5060365
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one
CID 5002861
2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one
CID 4307568
6-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)-1,4-dihydropyridazin-3-one
CID 4074598
N-[2-(dimethylamino)ethyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
CID 5060364
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 7583588
2-[6-(4-methoxyphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 3303097
2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide
CID 3645212
N-(furan-2-ylmethyl)-2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]acetamide
CID 3424095
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)propanamide
CID 4988354
2-(2-methoxyphenyl)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 4739078
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one?
The IUPAC name of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one (CID 5060361) is 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one is C[NH+]1CCN(C(=O)CN2NC(c3ccccc3)=CCC2=O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one?
The InChIKey is JRTUFFSFEHALHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2/c1-19-9-11-20(12-10-19)17(23)13-21-16(22)8-7-15(18-21)14-5-3-2-4-6-14/h2-7,18H,8-13H2,1H3/p+1.
What are the key properties of 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one?
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one has a molecular weight of 315.40 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one is sourced from PubChem (CID 5060361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).