1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole

C22H33ClN2O2 — CID 6482605

IUPAC1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole
SMILESCCCCn1nc(C)c(CCCCCCOc2ccc(OC)cc2Cl)c1C
InChIInChI=1S/C22H33ClN2O2/c1-5-6-14-25-18(3)20(17(2)24-25)11-9-7-8-10-15-27-22-13-12-19(26-4)16-21(22)23/h12-13,16H,5-11,14-15H2,1-4H3
InChIKeyWLBYVCFCYZUILJ-UHFFFAOYSA-N
MW392.97 g/mol
LogP6.14
Rot. Bonds12

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

1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole (PubChem CID 6482605) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole
PubChem CID6482605
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole
SMILESCCCCn1nc(C)c(CCCCCCOc2ccc(OC)cc2Cl)c1C
InChIInChI=1S/C22H33ClN2O2/c1-5-6-14-25-18(3)20(17(2)24-25)11-9-7-8-10-15-27-22-13-12-19(26-4)16-21(22)23/h12-13,16H,5-11,14-15H2,1-4H3
InChIKeyWLBYVCFCYZUILJ-UHFFFAOYSA-N
XLogP6.14
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.97
LogP ≤ 56.14
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 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole (CID 6482605) is 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole is CCCCn1nc(C)c(CCCCCCOc2ccc(OC)cc2Cl)c1C.
What is the InChIKey of 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole?
The InChIKey is WLBYVCFCYZUILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O2/c1-5-6-14-25-18(3)20(17(2)24-25)11-9-7-8-10-15-27-22-13-12-19(26-4)16-21(22)23/h12-13,16H,5-11,14-15H2,1-4H3.
What are the key properties of 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole?
1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole has a molecular weight of 392.97 g/mol, XLogP of 6.14, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 6482605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).