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

C24H38ClN3O2 — CID 6482616

IUPAC2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine
SMILESCCc1nn(CCN(C)C)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C24H38ClN3O2/c1-6-22-20(23(7-2)28(26-22)16-15-27(3)4)12-10-8-9-11-17-30-24-14-13-19(29-5)18-21(24)25/h13-14,18H,6-12,15-17H2,1-5H3
InChIKeyMHYMRRLIJJOMKS-UHFFFAOYSA-N
MW436.04 g/mol
LogP5.41
Rot. Bonds14

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

2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 6482616) has the molecular formula C24H38ClN3O2 and a molecular weight of 436.04 g/mol. Its IUPAC name is 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID6482616
Molecular FormulaC24H38ClN3O2
Molecular Weight436.04 g/mol
Exact Mass435.27
IUPAC Name2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine
SMILESCCc1nn(CCN(C)C)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C24H38ClN3O2/c1-6-22-20(23(7-2)28(26-22)16-15-27(3)4)12-10-8-9-11-17-30-24-14-13-19(29-5)18-21(24)25/h13-14,18H,6-12,15-17H2,1-5H3
InChIKeyMHYMRRLIJJOMKS-UHFFFAOYSA-N
XLogP5.41
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.04
LogP ≤ 55.41
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]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine (CID 6482616) is 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine is CCc1nn(CCN(C)C)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl.
What is the InChIKey of 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is MHYMRRLIJJOMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClN3O2/c1-6-22-20(23(7-2)28(26-22)16-15-27(3)4)12-10-8-9-11-17-30-24-14-13-19(29-5)18-21(24)25/h13-14,18H,6-12,15-17H2,1-5H3.
What are the key properties of 2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 436.04 g/mol, XLogP of 5.41, 14 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]-N,N-dimethylethanamine is sourced from PubChem (CID 6482616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).