3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one

C14H19N5O4 — CID 14459478

IUPAC3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESNCCCNc1ccc(C2=NNC(=O)CC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4/c15-4-1-5-16-11-3-2-9(6-12(11)19(22)23)14-10(8-20)7-13(21)17-18-14/h2-3,6,10,16,20H,1,4-5,7-8,15H2,(H,17,21)
InChIKeyPDDFFGBRSTVWFL-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.19
Rot. Bonds7

About 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one

3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14459478) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14459478
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESNCCCNc1ccc(C2=NNC(=O)CC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4/c15-4-1-5-16-11-3-2-9(6-12(11)19(22)23)14-10(8-20)7-13(21)17-18-14/h2-3,6,10,16,20H,1,4-5,7-8,15H2,(H,17,21)
InChIKeyPDDFFGBRSTVWFL-UHFFFAOYSA-N
XLogP0.19
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459484
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
CID 57214828
4-(hydroxymethyl)-3-[4-[4-(iminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 22157992
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
CID 20516927
methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide
CID 173370982
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 59569027
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one
CID 25056943
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459466

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one (CID 14459478) is 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one is NCCCNc1ccc(C2=NNC(=O)CC2CO)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is PDDFFGBRSTVWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c15-4-1-5-16-11-3-2-9(6-12(11)19(22)23)14-10(8-20)7-13(21)17-18-14/h2-3,6,10,16,20H,1,4-5,7-8,15H2,(H,17,21).
What are the key properties of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 321.34 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14459478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).