4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole

C21H31ClN2O2 — CID 6482607

IUPAC4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C21H31ClN2O2/c1-5-19-17(20(6-2)24(3)23-19)11-9-7-8-10-14-26-21-13-12-16(25-4)15-18(21)22/h12-13,15H,5-11,14H2,1-4H3
InChIKeyLWVPRLBMMRONRT-UHFFFAOYSA-N
MW378.94 g/mol
LogP5.39
Rot. Bonds11

About 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole (PubChem CID 6482607) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole
PubChem CID6482607
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C21H31ClN2O2/c1-5-19-17(20(6-2)24(3)23-19)11-9-7-8-10-14-26-21-13-12-16(25-4)15-18(21)22/h12-13,15H,5-11,14H2,1-4H3
InChIKeyLWVPRLBMMRONRT-UHFFFAOYSA-N
XLogP5.39
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.94
LogP ≤ 55.39
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-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole?
The IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole (CID 6482607) is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole.
What is the SMILES notation for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole?
The canonical SMILES for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole is CCc1nn(C)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl.
What is the InChIKey of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole?
The InChIKey is LWVPRLBMMRONRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-5-19-17(20(6-2)24(3)23-19)11-9-7-8-10-14-26-21-13-12-16(25-4)15-18(21)22/h12-13,15H,5-11,14H2,1-4H3.
What are the key properties of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole?
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole has a molecular weight of 378.94 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-methylpyrazole is sourced from PubChem (CID 6482607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).