3-ethynyl-1-methoxyindazole

C10H8N2O — CID 166796789

IUPAC3-ethynyl-1-methoxyindazole
SMILESC#Cc1nn(OC)c2ccccc12
InChIInChI=1S/C10H8N2O/c1-3-9-8-6-4-5-7-10(8)12(11-9)13-2/h1,4-7H,2H3
InChIKeyMTOZNKZRZFFUNB-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.08
Rot. Bonds1

About 3-ethynyl-1-methoxyindazole

3-ethynyl-1-methoxyindazole (PubChem CID 166796789) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-ethynyl-1-methoxyindazole.

Molecular Properties

Compound Name3-ethynyl-1-methoxyindazole
PubChem CID166796789
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3-ethynyl-1-methoxyindazole
SMILESC#Cc1nn(OC)c2ccccc12
InChIInChI=1S/C10H8N2O/c1-3-9-8-6-4-5-7-10(8)12(11-9)13-2/h1,4-7H,2H3
InChIKeyMTOZNKZRZFFUNB-UHFFFAOYSA-N
XLogP1.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethynyl-1-methoxyindazole?
The IUPAC name of 3-ethynyl-1-methoxyindazole (CID 166796789) is 3-ethynyl-1-methoxyindazole.
What is the SMILES notation for 3-ethynyl-1-methoxyindazole?
The canonical SMILES for 3-ethynyl-1-methoxyindazole is C#Cc1nn(OC)c2ccccc12.
What is the InChIKey of 3-ethynyl-1-methoxyindazole?
The InChIKey is MTOZNKZRZFFUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-3-9-8-6-4-5-7-10(8)12(11-9)13-2/h1,4-7H,2H3.
What are the key properties of 3-ethynyl-1-methoxyindazole?
3-ethynyl-1-methoxyindazole has a molecular weight of 172.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methoxyindazole is sourced from PubChem (CID 166796789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).