1-benzyl-3-(2-phenylethynyl)indazole

C22H16N2 — CID 25222067

IUPAC1-benzyl-3-(2-phenylethynyl)indazole
SMILESC(#Cc1nn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N2/c1-3-9-18(10-4-1)15-16-21-20-13-7-8-14-22(20)24(23-21)17-19-11-5-2-6-12-19/h1-14H,17H2
InChIKeyGECXRCXTHOAISN-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.48
Rot. Bonds2

About 1-benzyl-3-(2-phenylethynyl)indazole

1-benzyl-3-(2-phenylethynyl)indazole (PubChem CID 25222067) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-benzyl-3-(2-phenylethynyl)indazole.

Molecular Properties

Compound Name1-benzyl-3-(2-phenylethynyl)indazole
PubChem CID25222067
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name1-benzyl-3-(2-phenylethynyl)indazole
SMILESC(#Cc1nn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N2/c1-3-9-18(10-4-1)15-16-21-20-13-7-8-14-22(20)24(23-21)17-19-11-5-2-6-12-19/h1-14H,17H2
InChIKeyGECXRCXTHOAISN-UHFFFAOYSA-N
XLogP4.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-phenylethynyl)indazole?
The IUPAC name of 1-benzyl-3-(2-phenylethynyl)indazole (CID 25222067) is 1-benzyl-3-(2-phenylethynyl)indazole.
What is the SMILES notation for 1-benzyl-3-(2-phenylethynyl)indazole?
The canonical SMILES for 1-benzyl-3-(2-phenylethynyl)indazole is C(#Cc1nn(Cc2ccccc2)c2ccccc12)c1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-phenylethynyl)indazole?
The InChIKey is GECXRCXTHOAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2/c1-3-9-18(10-4-1)15-16-21-20-13-7-8-14-22(20)24(23-21)17-19-11-5-2-6-12-19/h1-14H,17H2.
What are the key properties of 1-benzyl-3-(2-phenylethynyl)indazole?
1-benzyl-3-(2-phenylethynyl)indazole has a molecular weight of 308.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-phenylethynyl)indazole is sourced from PubChem (CID 25222067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).