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

C26H33ClN2O2 — CID 6482608

IUPAC4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole
SMILESCCc1nn(-c2ccccc2)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C26H33ClN2O2/c1-4-24-22(25(5-2)29(28-24)20-13-9-8-10-14-20)15-11-6-7-12-18-31-26-17-16-21(30-3)19-23(26)27/h8-10,13-14,16-17,19H,4-7,11-12,15,18H2,1-3H3
InChIKeyPOCLVRZAOGXBEY-UHFFFAOYSA-N
MW441.02 g/mol
LogP6.84
Rot. Bonds12

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

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole (PubChem CID 6482608) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole
PubChem CID6482608
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole
SMILESCCc1nn(-c2ccccc2)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C26H33ClN2O2/c1-4-24-22(25(5-2)29(28-24)20-13-9-8-10-14-20)15-11-6-7-12-18-31-26-17-16-21(30-3)19-23(26)27/h8-10,13-14,16-17,19H,4-7,11-12,15,18H2,1-3H3
InChIKeyPOCLVRZAOGXBEY-UHFFFAOYSA-N
XLogP6.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole?
The IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole (CID 6482608) is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole.
What is the SMILES notation for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole?
The canonical SMILES for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole is CCc1nn(-c2ccccc2)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl.
What is the InChIKey of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole?
The InChIKey is POCLVRZAOGXBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2/c1-4-24-22(25(5-2)29(28-24)20-13-9-8-10-14-20)15-11-6-7-12-18-31-26-17-16-21(30-3)19-23(26)27/h8-10,13-14,16-17,19H,4-7,11-12,15,18H2,1-3H3.
What are the key properties of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole?
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole has a molecular weight of 441.02 g/mol, XLogP of 6.84, 12 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-phenylpyrazole is sourced from PubChem (CID 6482608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).