4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one

C16H19N6O4+ — CID 22157992

IUPAC4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESN=C=[N+]1CCN(c2ccc(C3=NNC(=O)CC3CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N6O4/c17-10-20-3-5-21(6-4-20)13-2-1-11(7-14(13)22(25)26)16-12(9-23)8-15(24)18-19-16/h1-2,7,12,17,23H,3-6,8-9H2/p+1
InChIKeyRSGCNOKFVICKFG-UHFFFAOYSA-O
MW359.37 g/mol
LogP0.01
Rot. Bonds4

About 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one

4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 22157992) has the molecular formula C16H19N6O4+ and a molecular weight of 359.37 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID22157992
Molecular FormulaC16H19N6O4+
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Name4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESN=C=[N+]1CCN(c2ccc(C3=NNC(=O)CC3CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N6O4/c17-10-20-3-5-21(6-4-20)13-2-1-11(7-14(13)22(25)26)16-12(9-23)8-15(24)18-19-16/h1-2,7,12,17,23H,3-6,8-9H2/p+1
InChIKeyRSGCNOKFVICKFG-UHFFFAOYSA-O
XLogP0.01
TPSA134.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate
CID 22158031
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459478
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459466
3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459472
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
6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one
CID 23471558
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
CID 20516927
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
CID 57214828
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 22157992) is 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one is N=C=[N+]1CCN(c2ccc(C3=NNC(=O)CC3CO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is RSGCNOKFVICKFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N6O4/c17-10-20-3-5-21(6-4-20)13-2-1-11(7-14(13)22(25)26)16-12(9-23)8-15(24)18-19-16/h1-2,7,12,17,23H,3-6,8-9H2/p+1.
What are the key properties of 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one?
4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 359.37 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 22157992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).