3-[2-(2H-indazol-3-yl)ethynyl]aniline

C15H11N3 — CID 42606076

IUPAC3-[2-(2H-indazol-3-yl)ethynyl]aniline
SMILESNc1cccc(C#Cc2[nH]nc3ccccc23)c1
InChIInChI=1S/C15H11N3/c16-12-5-3-4-11(10-12)8-9-15-13-6-1-2-7-14(13)17-18-15/h1-7,10H,16H2,(H,17,18)
InChIKeyKWDWCNUKZHIQCN-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.54
Rot. Bonds

About 3-[2-(2H-indazol-3-yl)ethynyl]aniline

3-[2-(2H-indazol-3-yl)ethynyl]aniline (PubChem CID 42606076) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[2-(2H-indazol-3-yl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(2H-indazol-3-yl)ethynyl]aniline
PubChem CID42606076
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name3-[2-(2H-indazol-3-yl)ethynyl]aniline
SMILESNc1cccc(C#Cc2[nH]nc3ccccc23)c1
InChIInChI=1S/C15H11N3/c16-12-5-3-4-11(10-12)8-9-15-13-6-1-2-7-14(13)17-18-15/h1-7,10H,16H2,(H,17,18)
InChIKeyKWDWCNUKZHIQCN-UHFFFAOYSA-N
XLogP2.54
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Indazol-5-amine
CID 88012
1H-Indazole
CID 9221
1H-indazol-3-amine
CID 13399
1H-Pyrazole, 3,5-diphenyl-
CID 70840
3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-1H-indazole
CID 9996081
3-methyl-1H-indazole
CID 820804
4-Methyl-1H-indazole
CID 820806
4-(4-aminophenyl)-1H-indazol-3-amine
CID 16125106
5-phenyl-1H-indazol-3-amine
CID 11492186
2-(3-methyl-1H-pyrazol-5-yl)aniline
CID 713168
5-(4-fluorophenyl)-3-phenyl-1H-pyrazole
CID 11557742
3-phenyl-1H-indazole
CID 300385

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2H-indazol-3-yl)ethynyl]aniline?
The IUPAC name of 3-[2-(2H-indazol-3-yl)ethynyl]aniline (CID 42606076) is 3-[2-(2H-indazol-3-yl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(2H-indazol-3-yl)ethynyl]aniline?
The canonical SMILES for 3-[2-(2H-indazol-3-yl)ethynyl]aniline is Nc1cccc(C#Cc2[nH]nc3ccccc23)c1.
What is the InChIKey of 3-[2-(2H-indazol-3-yl)ethynyl]aniline?
The InChIKey is KWDWCNUKZHIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c16-12-5-3-4-11(10-12)8-9-15-13-6-1-2-7-14(13)17-18-15/h1-7,10H,16H2,(H,17,18).
What are the key properties of 3-[2-(2H-indazol-3-yl)ethynyl]aniline?
3-[2-(2H-indazol-3-yl)ethynyl]aniline has a molecular weight of 233.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2H-indazol-3-yl)ethynyl]aniline is sourced from PubChem (CID 42606076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).