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

C25H20Cl2N2O4 — CID 175736161

IUPAC[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate
SMILESCCc1c(OOC(C)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H20Cl2N2O4/c1-3-21-24(17-9-12-20(13-10-17)31-19-7-5-4-6-8-19)29(28-25(21)33-32-16(2)30)23-14-11-18(26)15-22(23)27/h4-15H,3H2,1-2H3
InChIKeyPATMEPAWRRAAFU-UHFFFAOYSA-N
MW483.35 g/mol
LogP7.06
Rot. Bonds7

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

[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate (PubChem CID 175736161) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate
PubChem CID175736161
Molecular FormulaC25H20Cl2N2O4
Molecular Weight483.35 g/mol
Exact Mass482.08
IUPAC Name[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate
SMILESCCc1c(OOC(C)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H20Cl2N2O4/c1-3-21-24(17-9-12-20(13-10-17)31-19-7-5-4-6-8-19)29(28-25(21)33-32-16(2)30)23-14-11-18(26)15-22(23)27/h4-15H,3H2,1-2H3
InChIKeyPATMEPAWRRAAFU-UHFFFAOYSA-N
XLogP7.06
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.35
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate
CID 175736151
2-[1-(2,4-dichlorophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542736
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 69238248
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
CID 68802770
2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid
CID 56668517
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 19356255
1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid
CID 11494314

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate?
The IUPAC name of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate (CID 175736161) is [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate is CCc1c(OOC(C)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate?
The InChIKey is PATMEPAWRRAAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-3-21-24(17-9-12-20(13-10-17)31-19-7-5-4-6-8-19)29(28-25(21)33-32-16(2)30)23-14-11-18(26)15-22(23)27/h4-15H,3H2,1-2H3.
What are the key properties of [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate?
[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate has a molecular weight of 483.35 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate is sourced from PubChem (CID 175736161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).