[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate

C20H18Cl2N2O3 — CID 175736151

IUPAC[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate
SMILESCCc1c(OOC(C)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-4-16-19(14-7-5-12(2)6-8-14)24(23-20(16)27-26-13(3)25)18-10-9-15(21)11-17(18)22/h5-11H,4H2,1-3H3
InChIKeyPXXWJKVLBKCVMG-UHFFFAOYSA-N
MW405.28 g/mol
LogP5.57
Rot. Bonds5

About [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate

[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate (PubChem CID 175736151) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate
PubChem CID175736151
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate
SMILESCCc1c(OOC(C)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-4-16-19(14-7-5-12(2)6-8-14)24(23-20(16)27-26-13(3)25)18-10-9-15(21)11-17(18)22/h5-11H,4H2,1-3H3
InChIKeyPXXWJKVLBKCVMG-UHFFFAOYSA-N
XLogP5.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate?
The IUPAC name of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate (CID 175736151) is [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate is CCc1c(OOC(C)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C)cc1.
What is the InChIKey of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate?
The InChIKey is PXXWJKVLBKCVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-4-16-19(14-7-5-12(2)6-8-14)24(23-20(16)27-26-13(3)25)18-10-9-15(21)11-17(18)22/h5-11H,4H2,1-3H3.
What are the key properties of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate?
[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate has a molecular weight of 405.28 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate is sourced from PubChem (CID 175736151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).