3-(2-phenylethynyl)-2H-indazole-5-carboxamide

C16H11N3O — CID 22479958

IUPAC3-(2-phenylethynyl)-2H-indazole-5-carboxamide
SMILESNC(=O)c1ccc2n[nH]c(C#Cc3ccccc3)c2c1
InChIInChI=1S/C16H11N3O/c17-16(20)12-7-9-15-13(10-12)14(18-19-15)8-6-11-4-2-1-3-5-11/h1-5,7,9-10H,(H2,17,20)(H,18,19)
InChIKeyHHMXTVMOXKTJFI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.06
Rot. Bonds1

About 3-(2-phenylethynyl)-2H-indazole-5-carboxamide

3-(2-phenylethynyl)-2H-indazole-5-carboxamide (PubChem CID 22479958) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-phenylethynyl)-2H-indazole-5-carboxamide
PubChem CID22479958
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name3-(2-phenylethynyl)-2H-indazole-5-carboxamide
SMILESNC(=O)c1ccc2n[nH]c(C#Cc3ccccc3)c2c1
InChIInChI=1S/C16H11N3O/c17-16(20)12-7-9-15-13(10-12)14(18-19-15)8-6-11-4-2-1-3-5-11/h1-5,7,9-10H,(H2,17,20)(H,18,19)
InChIKeyHHMXTVMOXKTJFI-UHFFFAOYSA-N
XLogP2.06
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
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 3-(2-phenylethynyl)-2H-indazole-5-carboxamide?
The IUPAC name of 3-(2-phenylethynyl)-2H-indazole-5-carboxamide (CID 22479958) is 3-(2-phenylethynyl)-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-(2-phenylethynyl)-2H-indazole-5-carboxamide?
The canonical SMILES for 3-(2-phenylethynyl)-2H-indazole-5-carboxamide is NC(=O)c1ccc2n[nH]c(C#Cc3ccccc3)c2c1.
What is the InChIKey of 3-(2-phenylethynyl)-2H-indazole-5-carboxamide?
The InChIKey is HHMXTVMOXKTJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c17-16(20)12-7-9-15-13(10-12)14(18-19-15)8-6-11-4-2-1-3-5-11/h1-5,7,9-10H,(H2,17,20)(H,18,19).
What are the key properties of 3-(2-phenylethynyl)-2H-indazole-5-carboxamide?
3-(2-phenylethynyl)-2H-indazole-5-carboxamide has a molecular weight of 261.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-2H-indazole-5-carboxamide is sourced from PubChem (CID 22479958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).