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

C18H13N5O5 — CID 108774245

IUPACmethyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N
InChIInChI=1S/C18H13N5O5/c1-10-16(18(24)27-2)13(9-19)17(28-10)20-15-7-6-14(21-22-15)11-4-3-5-12(8-11)23(25)26/h3-8H,1-2H3,(H,20,22)
InChIKeyVPCXVXSGXIERCJ-UHFFFAOYSA-N
MW379.33 g/mol
LogP3.36
Rot. Bonds5

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

methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate (PubChem CID 108774245) has the molecular formula C18H13N5O5 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
PubChem CID108774245
Molecular FormulaC18H13N5O5
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Namemethyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N
InChIInChI=1S/C18H13N5O5/c1-10-16(18(24)27-2)13(9-19)17(28-10)20-15-7-6-14(21-22-15)11-4-3-5-12(8-11)23(25)26/h3-8H,1-2H3,(H,20,22)
InChIKeyVPCXVXSGXIERCJ-UHFFFAOYSA-N
XLogP3.36
TPSA144.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate 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

4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
CID 108776482
methyl 4-cyano-5-[[6-(4-methoxyphenyl)pyridazin-3-yl]amino]-2-methylfuran-3-carboxylate
CID 108774286
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
CID 136699981
1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108775297
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108779237
methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 5-[(3-acetamidobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757369
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108778941

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate (CID 108774245) is methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate is COC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N.
What is the InChIKey of methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate?
The InChIKey is VPCXVXSGXIERCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O5/c1-10-16(18(24)27-2)13(9-19)17(28-10)20-15-7-6-14(21-22-15)11-4-3-5-12(8-11)23(25)26/h3-8H,1-2H3,(H,20,22).
What are the key properties of methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate?
methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate has a molecular weight of 379.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate is sourced from PubChem (CID 108774245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).