3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole

C19H15N5O — CID 15840363

IUPAC3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole
SMILES[N-]=[N+]=NCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C19H15N5O/c20-23-21-12-15-10-11-18(25-15)19-16-8-4-5-9-17(16)24(22-19)13-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyKEIDSNMBGOKNMS-UHFFFAOYSA-N
MW329.36 g/mol
LogP5.15
Rot. Bonds5

About 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole

3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole (PubChem CID 15840363) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole.

Molecular Properties

Compound Name3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole
PubChem CID15840363
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole
SMILES[N-]=[N+]=NCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C19H15N5O/c20-23-21-12-15-10-11-18(25-15)19-16-8-4-5-9-17(16)24(22-19)13-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyKEIDSNMBGOKNMS-UHFFFAOYSA-N
XLogP5.15
TPSA79.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole?
The IUPAC name of 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole (CID 15840363) is 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole.
What is the SMILES notation for 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole?
The canonical SMILES for 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole is [N-]=[N+]=NCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole?
The InChIKey is KEIDSNMBGOKNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c20-23-21-12-15-10-11-18(25-15)19-16-8-4-5-9-17(16)24(22-19)13-14-6-2-1-3-7-14/h1-11H,12-13H2.
What are the key properties of 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole?
3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole has a molecular weight of 329.36 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azidomethyl)furan-2-yl]-1-benzylindazole is sourced from PubChem (CID 15840363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).