4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile

C20H13N3O2 — CID 22239023

IUPAC4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(C=O)o3)c3ccccc32)cc1
InChIInChI=1S/C20H13N3O2/c21-11-14-5-7-15(8-6-14)12-23-18-4-2-1-3-17(18)20(22-23)19-10-9-16(13-24)25-19/h1-10,13H,12H2
InChIKeyQBSUFHJRMSPSPA-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.03
Rot. Bonds4

About 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile

4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile (PubChem CID 22239023) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile
PubChem CID22239023
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(C=O)o3)c3ccccc32)cc1
InChIInChI=1S/C20H13N3O2/c21-11-14-5-7-15(8-6-14)12-23-18-4-2-1-3-17(18)20(22-23)19-10-9-16(13-24)25-19/h1-10,13H,12H2
InChIKeyQBSUFHJRMSPSPA-UHFFFAOYSA-N
XLogP4.03
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile (CID 22239023) is 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3ccc(C=O)o3)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile?
The InChIKey is QBSUFHJRMSPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c21-11-14-5-7-15(8-6-14)12-23-18-4-2-1-3-17(18)20(22-23)19-10-9-16(13-24)25-19/h1-10,13H,12H2.
What are the key properties of 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile?
4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile has a molecular weight of 327.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 22239023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).