5-heptoxy-2-(4-propylphenyl)indazole

C23H30N2O — CID 102016213

IUPAC5-heptoxy-2-(4-propylphenyl)indazole
SMILESCCCCCCCOc1ccc2nn(-c3ccc(CCC)cc3)cc2c1
InChIInChI=1S/C23H30N2O/c1-3-5-6-7-8-16-26-22-14-15-23-20(17-22)18-25(24-23)21-12-10-19(9-4-2)11-13-21/h10-15,17-18H,3-9,16H2,1-2H3
InChIKeyCGIRSXDMRFGHGS-UHFFFAOYSA-N
MW350.51 g/mol
LogP6.33
Rot. Bonds10

About 5-heptoxy-2-(4-propylphenyl)indazole

5-heptoxy-2-(4-propylphenyl)indazole (PubChem CID 102016213) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 5-heptoxy-2-(4-propylphenyl)indazole.

Molecular Properties

Compound Name5-heptoxy-2-(4-propylphenyl)indazole
PubChem CID102016213
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name5-heptoxy-2-(4-propylphenyl)indazole
SMILESCCCCCCCOc1ccc2nn(-c3ccc(CCC)cc3)cc2c1
InChIInChI=1S/C23H30N2O/c1-3-5-6-7-8-16-26-22-14-15-23-20(17-22)18-25(24-23)21-12-10-19(9-4-2)11-13-21/h10-15,17-18H,3-9,16H2,1-2H3
InChIKeyCGIRSXDMRFGHGS-UHFFFAOYSA-N
XLogP6.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 56.33
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 5-heptoxy-2-(4-propylphenyl)indazole?
The IUPAC name of 5-heptoxy-2-(4-propylphenyl)indazole (CID 102016213) is 5-heptoxy-2-(4-propylphenyl)indazole.
What is the SMILES notation for 5-heptoxy-2-(4-propylphenyl)indazole?
The canonical SMILES for 5-heptoxy-2-(4-propylphenyl)indazole is CCCCCCCOc1ccc2nn(-c3ccc(CCC)cc3)cc2c1.
What is the InChIKey of 5-heptoxy-2-(4-propylphenyl)indazole?
The InChIKey is CGIRSXDMRFGHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-3-5-6-7-8-16-26-22-14-15-23-20(17-22)18-25(24-23)21-12-10-19(9-4-2)11-13-21/h10-15,17-18H,3-9,16H2,1-2H3.
What are the key properties of 5-heptoxy-2-(4-propylphenyl)indazole?
5-heptoxy-2-(4-propylphenyl)indazole has a molecular weight of 350.51 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-(4-propylphenyl)indazole is sourced from PubChem (CID 102016213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).