2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine

C25H32ClN3O2 — CID 6482617

IUPAC2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine
SMILESCCc1nn(-c2ccccn2)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C25H32ClN3O2/c1-4-22-20(23(5-2)29(28-22)25-13-9-10-16-27-25)12-8-6-7-11-17-31-24-15-14-19(30-3)18-21(24)26/h9-10,13-16,18H,4-8,11-12,17H2,1-3H3
InChIKeyOUJHRWKGYOQFTR-UHFFFAOYSA-N
MW442.00 g/mol
LogP6.24
Rot. Bonds12

About 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine

2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine (PubChem CID 6482617) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine
PubChem CID6482617
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine
SMILESCCc1nn(-c2ccccn2)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C25H32ClN3O2/c1-4-22-20(23(5-2)29(28-22)25-13-9-10-16-27-25)12-8-6-7-11-17-31-24-15-14-19(30-3)18-21(24)26/h9-10,13-16,18H,4-8,11-12,17H2,1-3H3
InChIKeyOUJHRWKGYOQFTR-UHFFFAOYSA-N
XLogP6.24
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine?
The IUPAC name of 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine (CID 6482617) is 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine.
What is the SMILES notation for 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine?
The canonical SMILES for 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine is CCc1nn(-c2ccccn2)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl.
What is the InChIKey of 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine?
The InChIKey is OUJHRWKGYOQFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-4-22-20(23(5-2)29(28-22)25-13-9-10-16-27-25)12-8-6-7-11-17-31-24-15-14-19(30-3)18-21(24)26/h9-10,13-16,18H,4-8,11-12,17H2,1-3H3.
What are the key properties of 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine?
2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine has a molecular weight of 442.00 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine is sourced from PubChem (CID 6482617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).