[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate

C25H31F3N2O8 — CID 162549481

IUPAC[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCc1ccc(Cc2c(OC3OC(COC(=O)OC)C(OO)CC3O)nn(C3CCC3)c2C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N2O8/c1-3-14-7-9-15(10-8-14)11-17-21(25(26,27)28)30(16-5-4-6-16)29-22(17)37-23-18(31)12-19(38-33)20(36-23)13-35-24(32)34-2/h7-10,16,18-20,23,31,33H,3-6,11-13H2,1-2H3
InChIKeyREUUNEFLNBSUMG-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.28
Rot. Bonds9

About [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate

[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate (PubChem CID 162549481) has the molecular formula C25H31F3N2O8 and a molecular weight of 544.52 g/mol. Its IUPAC name is [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate
PubChem CID162549481
Molecular FormulaC25H31F3N2O8
Molecular Weight544.52 g/mol
Exact Mass544.20
IUPAC Name[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCc1ccc(Cc2c(OC3OC(COC(=O)OC)C(OO)CC3O)nn(C3CCC3)c2C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N2O8/c1-3-14-7-9-15(10-8-14)11-17-21(25(26,27)28)30(16-5-4-6-16)29-22(17)37-23-18(31)12-19(38-33)20(36-23)13-35-24(32)34-2/h7-10,16,18-20,23,31,33H,3-6,11-13H2,1-2H3
InChIKeyREUUNEFLNBSUMG-UHFFFAOYSA-N
XLogP4.28
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate?
The IUPAC name of [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate (CID 162549481) is [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate?
The canonical SMILES for [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate is CCc1ccc(Cc2c(OC3OC(COC(=O)OC)C(OO)CC3O)nn(C3CCC3)c2C(F)(F)F)cc1.
What is the InChIKey of [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate?
The InChIKey is REUUNEFLNBSUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O8/c1-3-14-7-9-15(10-8-14)11-17-21(25(26,27)28)30(16-5-4-6-16)29-22(17)37-23-18(31)12-19(38-33)20(36-23)13-35-24(32)34-2/h7-10,16,18-20,23,31,33H,3-6,11-13H2,1-2H3.
What are the key properties of [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate?
[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate has a molecular weight of 544.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 162549481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).