3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one

C14H17N5O3 — CID 14459472

IUPAC3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)=NN1
InChIInChI=1S/C14H17N5O3/c20-14-4-2-11(16-17-14)10-1-3-12(13(9-10)19(21)22)18-7-5-15-6-8-18/h1,3,9,15H,2,4-8H2,(H,17,20)
InChIKeySJDUCSHAXHNOFO-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.62
Rot. Bonds3

About 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one

3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14459472) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14459472
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)=NN1
InChIInChI=1S/C14H17N5O3/c20-14-4-2-11(16-17-14)10-1-3-12(13(9-10)19(21)22)18-7-5-15-6-8-18/h1,3,9,15H,2,4-8H2,(H,17,20)
InChIKeySJDUCSHAXHNOFO-UHFFFAOYSA-N
XLogP0.62
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
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

1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459466
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(2-nitro-4-propan-2-ylphenyl)piperazine
CID 146771936
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-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
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
methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate
CID 22158031
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 67466102
3-(2-thiomorpholin-4-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67466277

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one (CID 14459472) is 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)=NN1.
What is the InChIKey of 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is SJDUCSHAXHNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c20-14-4-2-11(16-17-14)10-1-3-12(13(9-10)19(21)22)18-7-5-15-6-8-18/h1,3,9,15H,2,4-8H2,(H,17,20).
What are the key properties of 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 303.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-piperazin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14459472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).