(E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide

C13H15N3O — CID 787843

IUPAC(E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)[nH]1
InChIInChI=1S/C13H15N3O/c1-8-5-10(9(2)15-8)6-11(7-14)13(17)16-12-3-4-12/h5-6,12,15H,3-4H2,1-2H3,(H,16,17)/b11-6+
InChIKeyCOIHLOLDPOGTGE-IZZDOVSWSA-N
MW229.28 g/mol
LogP1.82
Rot. Bonds3

About (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide (PubChem CID 787843) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
PubChem CID787843
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)[nH]1
InChIInChI=1S/C13H15N3O/c1-8-5-10(9(2)15-8)6-11(7-14)13(17)16-12-3-4-12/h5-6,12,15H,3-4H2,1-2H3,(H,16,17)/b11-6+
InChIKeyCOIHLOLDPOGTGE-IZZDOVSWSA-N
XLogP1.82
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-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

(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 787855
N1-(3,3,5-trimethylcyclohexyl)-2-cyano-3-(1H-pyrrol-2-yl)acrylamide
CID 5713425
2-(piperidinocarbonyl)-3-(1H-pyrrol-2-yl)acrylonitrile
CID 5713426
2-Cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)-acrylamide
CID 787868
2-Cyano-N-cycloheptyl-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)-acrylamide
CID 817558
N-benzyl-2-cyano-3-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
CID 2437267
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 5766786
2-Cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)-acrylamide
CID 5767302
(E)-2-cyano-N-cyclopropyl-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 1529902
(2E)-3-(2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 5767300
(2E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 24818450
N-Benzyl-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-acrylamide
CID 5767303

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide (CID 787843) is (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)[nH]1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
The InChIKey is COIHLOLDPOGTGE-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8-5-10(9(2)15-8)6-11(7-14)13(17)16-12-3-4-12/h5-6,12,15H,3-4H2,1-2H3,(H,16,17)/b11-6+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide has a molecular weight of 229.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 787843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).