3-methoxy-2-pentylindazole

C13H18N2O — CID 71729146

IUPAC3-methoxy-2-pentylindazole
SMILESCCCCCn1nc2ccccc2c1OC
InChIInChI=1S/C13H18N2O/c1-3-4-7-10-15-13(16-2)11-8-5-6-9-12(11)14-15/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyJBVRQLGSIRSWJR-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.24
Rot. Bonds5

About 3-methoxy-2-pentylindazole

3-methoxy-2-pentylindazole (PubChem CID 71729146) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methoxy-2-pentylindazole.

Molecular Properties

Compound Name3-methoxy-2-pentylindazole
PubChem CID71729146
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-methoxy-2-pentylindazole
SMILESCCCCCn1nc2ccccc2c1OC
InChIInChI=1S/C13H18N2O/c1-3-4-7-10-15-13(16-2)11-8-5-6-9-12(11)14-15/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyJBVRQLGSIRSWJR-UHFFFAOYSA-N
XLogP3.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-pentylindazole?
The IUPAC name of 3-methoxy-2-pentylindazole (CID 71729146) is 3-methoxy-2-pentylindazole.
What is the SMILES notation for 3-methoxy-2-pentylindazole?
The canonical SMILES for 3-methoxy-2-pentylindazole is CCCCCn1nc2ccccc2c1OC.
What is the InChIKey of 3-methoxy-2-pentylindazole?
The InChIKey is JBVRQLGSIRSWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-4-7-10-15-13(16-2)11-8-5-6-9-12(11)14-15/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 3-methoxy-2-pentylindazole?
3-methoxy-2-pentylindazole has a molecular weight of 218.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-pentylindazole is sourced from PubChem (CID 71729146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).