1-benzyl-3-ethynylindazole

C16H12N2 — CID 87472716

IUPAC1-benzyl-3-ethynylindazole
SMILESC#Cc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2/c1-2-15-14-10-6-7-11-16(14)18(17-15)12-13-8-4-3-5-9-13/h1,3-11H,12H2
InChIKeyWUVQNJYYVZWOFP-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.07
Rot. Bonds2

About 1-benzyl-3-ethynylindazole

1-benzyl-3-ethynylindazole (PubChem CID 87472716) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-benzyl-3-ethynylindazole.

Molecular Properties

Compound Name1-benzyl-3-ethynylindazole
PubChem CID87472716
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name1-benzyl-3-ethynylindazole
SMILESC#Cc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2/c1-2-15-14-10-6-7-11-16(14)18(17-15)12-13-8-4-3-5-9-13/h1,3-11H,12H2
InChIKeyWUVQNJYYVZWOFP-UHFFFAOYSA-N
XLogP3.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-phenylethynyl)indazole
CID 25222067
sodium 1-benzylindazol-3-olate
CID 23691647
1-benzylindazole-3-carboxylate
CID 22239042
(1-benzylindazol-3-yl)methanediol
CID 71016643
3-ethynyl-1-hydroxyindazole
CID 137437631
1-bromo-3-ethynylindazole
CID 172863544
1-(pyrimidin-5-ylmethyl)indazole-3-carbonitrile
CID 174925318
3-ethynyl-1-methoxyindazole
CID 166796789
1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride
CID 71371657
3-(1-benzylindazol-3-yl)propanal
CID 167222160
5-(1-benzylindazol-3-yl)furan-2-carboxylic acid
CID 10925187
2-(1-benzylindazol-3-yl)oxyacetamide
CID 57182784

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethynylindazole?
The IUPAC name of 1-benzyl-3-ethynylindazole (CID 87472716) is 1-benzyl-3-ethynylindazole.
What is the SMILES notation for 1-benzyl-3-ethynylindazole?
The canonical SMILES for 1-benzyl-3-ethynylindazole is C#Cc1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-ethynylindazole?
The InChIKey is WUVQNJYYVZWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c1-2-15-14-10-6-7-11-16(14)18(17-15)12-13-8-4-3-5-9-13/h1,3-11H,12H2.
What are the key properties of 1-benzyl-3-ethynylindazole?
1-benzyl-3-ethynylindazole has a molecular weight of 232.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethynylindazole is sourced from PubChem (CID 87472716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).