5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole

C27H26N2O2 — CID 5272783

IUPAC5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole
SMILESc1ccc(-n2nccc2CCCCCCOc2ccc3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C27H26N2O2/c1(4-12-22-17-18-28-29(22)21-10-5-3-6-11-21)2-9-19-30-23-15-16-25-24-13-7-8-14-26(24)31-27(25)20-23/h3,5-8,10-11,13-18,20H,1-2,4,9,12,19H2
InChIKeyYEWIRDFJUOFQFY-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.95
Rot. Bonds9

About 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole

5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole (PubChem CID 5272783) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole.

Molecular Properties

Compound Name5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole
PubChem CID5272783
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole
SMILESc1ccc(-n2nccc2CCCCCCOc2ccc3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C27H26N2O2/c1(4-12-22-17-18-28-29(22)21-10-5-3-6-11-21)2-9-19-30-23-15-16-25-24-13-7-8-14-26(24)31-27(25)20-23/h3,5-8,10-11,13-18,20H,1-2,4,9,12,19H2
InChIKeyYEWIRDFJUOFQFY-UHFFFAOYSA-N
XLogP6.95
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole?
The IUPAC name of 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole (CID 5272783) is 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole.
What is the SMILES notation for 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole?
The canonical SMILES for 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole is c1ccc(-n2nccc2CCCCCCOc2ccc3c(c2)oc2ccccc23)cc1.
What is the InChIKey of 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole?
The InChIKey is YEWIRDFJUOFQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1(4-12-22-17-18-28-29(22)21-10-5-3-6-11-21)2-9-19-30-23-15-16-25-24-13-7-8-14-26(24)31-27(25)20-23/h3,5-8,10-11,13-18,20H,1-2,4,9,12,19H2.
What are the key properties of 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole?
5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole has a molecular weight of 410.52 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-dibenzofuran-3-yloxyhexyl)-1-phenylpyrazole is sourced from PubChem (CID 5272783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).