3-ethynyl-1-hydroxyindazole

C9H6N2O — CID 137437631

IUPAC3-ethynyl-1-hydroxyindazole
SMILESC#Cc1nn(O)c2ccccc12
InChIInChI=1S/C9H6N2O/c1-2-8-7-5-3-4-6-9(7)11(12)10-8/h1,3-6,12H
InChIKeyRHNGUKMOOBFBJC-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.25
Rot. Bonds

About 3-ethynyl-1-hydroxyindazole

3-ethynyl-1-hydroxyindazole (PubChem CID 137437631) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 3-ethynyl-1-hydroxyindazole.

Molecular Properties

Compound Name3-ethynyl-1-hydroxyindazole
PubChem CID137437631
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name3-ethynyl-1-hydroxyindazole
SMILESC#Cc1nn(O)c2ccccc12
InChIInChI=1S/C9H6N2O/c1-2-8-7-5-3-4-6-9(7)11(12)10-8/h1,3-6,12H
InChIKeyRHNGUKMOOBFBJC-UHFFFAOYSA-N
XLogP1.25
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethynyl-1-hydroxyindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-hydroxyindazole?
The IUPAC name of 3-ethynyl-1-hydroxyindazole (CID 137437631) is 3-ethynyl-1-hydroxyindazole.
What is the SMILES notation for 3-ethynyl-1-hydroxyindazole?
The canonical SMILES for 3-ethynyl-1-hydroxyindazole is C#Cc1nn(O)c2ccccc12.
What is the InChIKey of 3-ethynyl-1-hydroxyindazole?
The InChIKey is RHNGUKMOOBFBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-2-8-7-5-3-4-6-9(7)11(12)10-8/h1,3-6,12H.
What are the key properties of 3-ethynyl-1-hydroxyindazole?
3-ethynyl-1-hydroxyindazole has a molecular weight of 158.16 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-hydroxyindazole is sourced from PubChem (CID 137437631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).