4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole

C18H25ClN2O2 — CID 6482601

IUPAC4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole
SMILESCOc1ccc(OCCCCCCc2c(C)n[nH]c2C)c(Cl)c1
InChIInChI=1S/C18H25ClN2O2/c1-13-16(14(2)21-20-13)8-6-4-5-7-11-23-18-10-9-15(22-3)12-17(18)19/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyHZQYWRRDSRGONY-UHFFFAOYSA-N
MW336.86 g/mol
LogP4.87
Rot. Bonds9

About 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 6482601) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole
PubChem CID6482601
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole
SMILESCOc1ccc(OCCCCCCc2c(C)n[nH]c2C)c(Cl)c1
InChIInChI=1S/C18H25ClN2O2/c1-13-16(14(2)21-20-13)8-6-4-5-7-11-23-18-10-9-15(22-3)12-17(18)19/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyHZQYWRRDSRGONY-UHFFFAOYSA-N
XLogP4.87
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethyl-1H-pyrazole?
The IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole (CID 6482601) is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole is COc1ccc(OCCCCCCc2c(C)n[nH]c2C)c(Cl)c1.
What is the InChIKey of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is HZQYWRRDSRGONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-13-16(14(2)21-20-13)8-6-4-5-7-11-23-18-10-9-15(22-3)12-17(18)19/h9-10,12H,4-8,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole?
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 336.86 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 6482601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).