4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole

C27H25ClN2O2 — CID 19828375

IUPAC4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole
SMILESClc1cnn(-c2ccccc2)c1CCCCCCOc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C27H25ClN2O2/c28-24-19-29-30(20-10-4-3-5-11-20)25(24)13-6-1-2-9-17-31-21-15-16-27-23(18-21)22-12-7-8-14-26(22)32-27/h3-5,7-8,10-12,14-16,18-19H,1-2,6,9,13,17H2
InChIKeyBFPJCDPRPOYJTH-UHFFFAOYSA-N
MW444.96 g/mol
LogP7.61
Rot. Bonds9

About 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole

4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole (PubChem CID 19828375) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole
PubChem CID19828375
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole
SMILESClc1cnn(-c2ccccc2)c1CCCCCCOc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C27H25ClN2O2/c28-24-19-29-30(20-10-4-3-5-11-20)25(24)13-6-1-2-9-17-31-21-15-16-27-23(18-21)22-12-7-8-14-26(22)32-27/h3-5,7-8,10-12,14-16,18-19H,1-2,6,9,13,17H2
InChIKeyBFPJCDPRPOYJTH-UHFFFAOYSA-N
XLogP7.61
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 57.61
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 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole?
The IUPAC name of 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole (CID 19828375) is 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole.
What is the SMILES notation for 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole?
The canonical SMILES for 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole is Clc1cnn(-c2ccccc2)c1CCCCCCOc1ccc2oc3ccccc3c2c1.
What is the InChIKey of 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole?
The InChIKey is BFPJCDPRPOYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c28-24-19-29-30(20-10-4-3-5-11-20)25(24)13-6-1-2-9-17-31-21-15-16-27-23(18-21)22-12-7-8-14-26(22)32-27/h3-5,7-8,10-12,14-16,18-19H,1-2,6,9,13,17H2.
What are the key properties of 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole?
4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole has a molecular weight of 444.96 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(6-dibenzofuran-2-yloxyhexyl)-1-phenylpyrazole is sourced from PubChem (CID 19828375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).