4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole

C19H27BrN2O — CID 6482620

IUPAC4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1CCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C19H27BrN2O/c1-3-18-17(19(4-2)22-21-18)9-7-5-6-8-14-23-16-12-10-15(20)11-13-16/h10-13H,3-9,14H2,1-2H3,(H,21,22)
InChIKeyAYFPNVHZOKFQJV-UHFFFAOYSA-N
MW379.34 g/mol
LogP5.48
Rot. Bonds10

About 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole

4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole (PubChem CID 6482620) has the molecular formula C19H27BrN2O and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole
PubChem CID6482620
Molecular FormulaC19H27BrN2O
Molecular Weight379.34 g/mol
Exact Mass378.13
IUPAC Name4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1CCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C19H27BrN2O/c1-3-18-17(19(4-2)22-21-18)9-7-5-6-8-14-23-16-12-10-15(20)11-13-16/h10-13H,3-9,14H2,1-2H3,(H,21,22)
InChIKeyAYFPNVHZOKFQJV-UHFFFAOYSA-N
XLogP5.48
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole?
The IUPAC name of 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole (CID 6482620) is 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole.
What is the SMILES notation for 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole?
The canonical SMILES for 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole is CCc1n[nH]c(CC)c1CCCCCCOc1ccc(Br)cc1.
What is the InChIKey of 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole?
The InChIKey is AYFPNVHZOKFQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O/c1-3-18-17(19(4-2)22-21-18)9-7-5-6-8-14-23-16-12-10-15(20)11-13-16/h10-13H,3-9,14H2,1-2H3,(H,21,22).
What are the key properties of 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole?
4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole has a molecular weight of 379.34 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole is sourced from PubChem (CID 6482620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).