4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile

C18H13N5O4 — CID 108776482

IUPAC4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N
InChIInChI=1S/C18H13N5O4/c1-10(24)17-11(2)27-18(14(17)9-19)20-16-7-6-15(21-22-16)12-4-3-5-13(8-12)23(25)26/h3-8H,1-2H3,(H,20,22)
InChIKeyONAZRORQANRNOB-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.77
Rot. Bonds5

About 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile

4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile (PubChem CID 108776482) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile.

Molecular Properties

Compound Name4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
PubChem CID108776482
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N
InChIInChI=1S/C18H13N5O4/c1-10(24)17-11(2)27-18(14(17)9-19)20-16-7-6-15(21-22-16)12-4-3-5-13(8-12)23(25)26/h3-8H,1-2H3,(H,20,22)
InChIKeyONAZRORQANRNOB-UHFFFAOYSA-N
XLogP3.77
TPSA134.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
CID 108774245
1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108775297
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 108740273
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
CID 136699981
1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108779237
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108740298
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile
CID 108776497
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108773676
4-acetyl-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-methylfuran-3-carbonitrile
CID 108776510
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205910

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
The IUPAC name of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile (CID 108776482) is 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile.
What is the SMILES notation for 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
The canonical SMILES for 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile is CC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N.
What is the InChIKey of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
The InChIKey is ONAZRORQANRNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-10(24)17-11(2)27-18(14(17)9-19)20-16-7-6-15(21-22-16)12-4-3-5-13(8-12)23(25)26/h3-8H,1-2H3,(H,20,22).
What are the key properties of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile has a molecular weight of 363.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile is sourced from PubChem (CID 108776482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).