3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C17H21N5O4 — CID 14459466

IUPAC3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(=O)N1CCN(c2ccc(C3=NNC(=O)CC3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N5O4/c1-11-9-16(24)18-19-17(11)13-3-4-14(15(10-13)22(25)26)21-7-5-20(6-8-21)12(2)23/h3-4,10-11H,5-9H2,1-2H3,(H,18,24)
InChIKeyZLROMHINTHXGMO-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.12
Rot. Bonds3

About 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14459466) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14459466
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(=O)N1CCN(c2ccc(C3=NNC(=O)CC3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N5O4/c1-11-9-16(24)18-19-17(11)13-3-4-14(15(10-13)22(25)26)21-7-5-20(6-8-21)12(2)23/h3-4,10-11H,5-9H2,1-2H3,(H,18,24)
InChIKeyZLROMHINTHXGMO-UHFFFAOYSA-N
XLogP1.12
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459507
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
CID 20516927
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 22157992
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
CID 57214828
methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate
CID 22158031
3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459472
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride
CID 120655860
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
(4R)-3-(3,4-difluorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576736

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 14459466) is 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC(=O)N1CCN(c2ccc(C3=NNC(=O)CC3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZLROMHINTHXGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-11-9-16(24)18-19-17(11)13-3-4-14(15(10-13)22(25)26)21-7-5-20(6-8-21)12(2)23/h3-4,10-11H,5-9H2,1-2H3,(H,18,24).
What are the key properties of 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 359.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14459466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).