Acetylisoniazid

Details

• Internal ID: 444a50ea-cbea-4a17-8bb3-ec5593d801e2
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives
• IUPAC Name: N'-acetylpyridine-4-carbohydrazide
• SMILES (Canonical): CC(=O)NNC(=O)C1=CC=NC=C1
• SMILES (Isomeric): CC(=O)NNC(=O)C1=CC=NC=C1
• InChI: InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)
• InChI Key: CVBGNAKQQUWBQV-UHFFFAOYSA-N
• Popularity: 85 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉N₃O₂
• Molecular Weight: 179.18 g/mol
• Exact Mass: 179.069476538 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: -0.40

Synonyms

• Acetyl isoniazid
• 1078-38-2
• N'-acetylpyridine-4-carbohydrazide
• N-Acetylisoniazid
• (N)1-Acetylisoniazid
• 1-Acetyl-2-isonicotinoylhydrazine
• N-Acetylisonicotinylhydrazide
• N'-acetylisoniazid
• N-acetyl-N'-isonicotinoylhydrazine
• Acetyl Isoniazid-d4
• Isonicotinic acid N'-acetyl-hydrazide
• CHEBI:7207
• J42942UVUN
• Acetylisoniazide;N-Monoacetylisoniazid; NSC 36084
• Hydrazine, 1-acetyl-2-isonicotinoyl-
• BRN 0154108
• N'-Acetylisonicotinohydrazide
• UNII-J42942UVUN
• 4-Pyridinecarboxylicacid, 2-acetylhydrazide
• 4-Pyridinecarboxylic acid, 2-acetylhydrazide
• 2-Acetylhydrazide-4-pyridinecarboxylic Acid
• CBDivE_005562
• 4-22-00-00606 (Beilstein Handbook Reference)
• MLS000526155
• SCHEMBL1415953
• CHEMBL1442231
• DTXSID1020013
• HMS2469P12
• 1-Acetyl-2-isonicotinoyl-hydrazine
• N-Isonicotinoyl-N'-acetyl-hydrazin
• AKOS001586427
• NCGC00245164-01
• BS-25514
• SMR000116629
• FT-0661273
• 4-Ethylcatechol 100 microg/mL in Acetonitrile
• C07585
• N-[(pyridin-4-yl)carbonyl]ethanehydrazonic acid
• SR-01000389726
• J-002022
• SR-01000389726-1
• Q27107456

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	89.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.91%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.57%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.92%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	85.57%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.85%	93.10%
CHEMBL2535	P11166	Glucose transporter	82.74%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	82.73%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.03%	85.14%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.13%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.37%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71602
• LOTUS: LTS0207086
• wikiData: Q27107456