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

C22H30ClF3N2O2 — CID 6482611

IUPAC4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCc1nn(CC(F)(F)F)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C22H30ClF3N2O2/c1-4-19-17(20(5-2)28(27-19)15-22(24,25)26)10-8-6-7-9-13-30-21-12-11-16(29-3)14-18(21)23/h11-12,14H,4-10,13,15H2,1-3H3
InChIKeyUTSREJDFPMOBHX-UHFFFAOYSA-N
MW446.94 g/mol
LogP6.41
Rot. Bonds12

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

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 6482611) has the molecular formula C22H30ClF3N2O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID6482611
Molecular FormulaC22H30ClF3N2O2
Molecular Weight446.94 g/mol
Exact Mass446.19
IUPAC Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCc1nn(CC(F)(F)F)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C22H30ClF3N2O2/c1-4-19-17(20(5-2)28(27-19)15-22(24,25)26)10-8-6-7-9-13-30-21-12-11-16(29-3)14-18(21)23/h11-12,14H,4-10,13,15H2,1-3H3
InChIKeyUTSREJDFPMOBHX-UHFFFAOYSA-N
XLogP6.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 56.41
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-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 6482611) is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole is CCc1nn(CC(F)(F)F)c(CC)c1CCCCCCOc1ccc(OC)cc1Cl.
What is the InChIKey of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is UTSREJDFPMOBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF3N2O2/c1-4-19-17(20(5-2)28(27-19)15-22(24,25)26)10-8-6-7-9-13-30-21-12-11-16(29-3)14-18(21)23/h11-12,14H,4-10,13,15H2,1-3H3.
What are the key properties of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 446.94 g/mol, XLogP of 6.41, 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-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 6482611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).