(E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide

C17H12N4O — CID 78341183

IUPAC(E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O
InChIInChI=1S/C17H12N4O/c18-9-13(17(19)22)8-11-3-1-4-12(7-11)14-5-2-6-16-15(14)10-20-21-16/h1-8,10H,(H2,19,22)(H,20,21)/b13-8+
InChIKeyLZECOFRPCLZCOI-MDWZMJQESA-N
MW288.31 g/mol
LogP2.62
Rot. Bonds3

About (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide

(E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide (PubChem CID 78341183) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide
PubChem CID78341183
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name(E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O
InChIInChI=1S/C17H12N4O/c18-9-13(17(19)22)8-11-3-1-4-12(7-11)14-5-2-6-16-15(14)10-20-21-16/h1-8,10H,(H2,19,22)(H,20,21)/b13-8+
InChIKeyLZECOFRPCLZCOI-MDWZMJQESA-N
XLogP2.62
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.62
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 (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide (CID 78341183) is (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide is N#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide?
The InChIKey is LZECOFRPCLZCOI-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12N4O/c18-9-13(17(19)22)8-11-3-1-4-12(7-11)14-5-2-6-16-15(14)10-20-21-16/h1-8,10H,(H2,19,22)(H,20,21)/b13-8+.
What are the key properties of (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 288.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(1H-indazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 78341183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).