[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate

C23H27F3N2O4 — CID 167882659

IUPAC[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCc1cc(C)cc(CC)c1-c1c(OC(=O)C2(C(F)(F)F)CC2)n2n(c1=O)CCOCC2
InChIInChI=1S/C23H27F3N2O4/c1-4-15-12-14(3)13-16(5-2)17(15)18-19(29)27-8-10-31-11-9-28(27)20(18)32-21(30)22(6-7-22)23(24,25)26/h12-13H,4-11H2,1-3H3
InChIKeyGORRWUFKLMDKSP-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.03
Rot. Bonds5

About [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate

[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 167882659) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID167882659
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCc1cc(C)cc(CC)c1-c1c(OC(=O)C2(C(F)(F)F)CC2)n2n(c1=O)CCOCC2
InChIInChI=1S/C23H27F3N2O4/c1-4-15-12-14(3)13-16(5-2)17(15)18-19(29)27-8-10-31-11-9-28(27)20(18)32-21(30)22(6-7-22)23(24,25)26/h12-13H,4-11H2,1-3H3
InChIKeyGORRWUFKLMDKSP-UHFFFAOYSA-N
XLogP4.03
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate (CID 167882659) is [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate is CCc1cc(C)cc(CC)c1-c1c(OC(=O)C2(C(F)(F)F)CC2)n2n(c1=O)CCOCC2.
What is the InChIKey of [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is GORRWUFKLMDKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-4-15-12-14(3)13-16(5-2)17(15)18-19(29)27-8-10-31-11-9-28(27)20(18)32-21(30)22(6-7-22)23(24,25)26/h12-13H,4-11H2,1-3H3.
What are the key properties of [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?
[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 167882659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).