2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

C18H19N3O — CID 5144116

IUPAC2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cc(C)n(-c2cccc(C)c2)c1C
InChIInChI=1S/C18H19N3O/c1-12-6-5-7-17(8-12)21-13(2)9-15(14(21)3)10-16(11-19)18(22)20-4/h5-10H,1-4H3,(H,20,22)
InChIKeyNKJFJBXAMAJKLE-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.06
Rot. Bonds3

About 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (PubChem CID 5144116) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
PubChem CID5144116
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cc(C)n(-c2cccc(C)c2)c1C
InChIInChI=1S/C18H19N3O/c1-12-6-5-7-17(8-12)21-13(2)9-15(14(21)3)10-16(11-19)18(22)20-4/h5-10H,1-4H3,(H,20,22)
InChIKeyNKJFJBXAMAJKLE-UHFFFAOYSA-N
XLogP3.06
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide 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

(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 9341423
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875748
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 4676171
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 6294016
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (CID 5144116) is 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1cc(C)n(-c2cccc(C)c2)c1C.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The InChIKey is NKJFJBXAMAJKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-6-5-7-17(8-12)21-13(2)9-15(14(21)3)10-16(11-19)18(22)20-4/h5-10H,1-4H3,(H,20,22).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide has a molecular weight of 293.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 5144116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).