2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

C14H12N4O — CID 2803259

IUPAC2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc[nH]1)C(=O)NCc1ccncc1
InChIInChI=1S/C14H12N4O/c15-9-12(8-13-2-1-5-17-13)14(19)18-10-11-3-6-16-7-4-11/h1-8,17H,10H2,(H,18,19)
InChIKeyXFWNIQKNZDCVCD-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.63
Rot. Bonds4

About 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (PubChem CID 2803259) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
PubChem CID2803259
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc[nH]1)C(=O)NCc1ccncc1
InChIInChI=1S/C14H12N4O/c15-9-12(8-13-2-1-5-17-13)14(19)18-10-11-3-6-16-7-4-11/h1-8,17H,10H2,(H,18,19)
InChIKeyXFWNIQKNZDCVCD-UHFFFAOYSA-N
XLogP1.63
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (CID 2803259) is 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is N#CC(=Cc1ccc[nH]1)C(=O)NCc1ccncc1.
What is the InChIKey of 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The InChIKey is XFWNIQKNZDCVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c15-9-12(8-13-2-1-5-17-13)14(19)18-10-11-3-6-16-7-4-11/h1-8,17H,10H2,(H,18,19).
What are the key properties of 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide has a molecular weight of 252.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 2803259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).