3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C19H23N7O3S — CID 14459507

IUPAC3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(N2CCN(c3nc(CN)cs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N7O3S/c1-12-8-17(27)22-23-18(12)13-2-3-15(16(9-13)26(28)29)24-4-6-25(7-5-24)19-21-14(10-20)11-30-19/h2-3,9,11-12H,4-8,10,20H2,1H3,(H,22,27)
InChIKeyUXGYZDMGNCNEKY-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.70
Rot. Bonds5

About 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14459507) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14459507
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Name3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(N2CCN(c3nc(CN)cs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N7O3S/c1-12-8-17(27)22-23-18(12)13-2-3-15(16(9-13)26(28)29)24-4-6-25(7-5-24)19-21-14(10-20)11-30-19/h2-3,9,11-12H,4-8,10,20H2,1H3,(H,22,27)
InChIKeyUXGYZDMGNCNEKY-UHFFFAOYSA-N
XLogP1.70
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-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
methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate
CID 22158031
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
4-amino-3-methyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)quinazolin-2-one
CID 15079185
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
CID 20516927
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 67462876
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459478
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole
CID 16761291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 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) is 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(N2CCN(c3nc(CN)cs3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is UXGYZDMGNCNEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-12-8-17(27)22-23-18(12)13-2-3-15(16(9-13)26(28)29)24-4-6-25(7-5-24)19-21-14(10-20)11-30-19/h2-3,9,11-12H,4-8,10,20H2,1H3,(H,22,27).
What are the key properties of 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 429.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14459507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).