5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C23H21F3N2O5 — CID 123222246

IUPAC5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1cc(Oc2c(C=O)c(C(F)(F)F)nn2C)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21F3N2O5/c1-9-6-11(32-22-12(8-29)21(23(24,25)26)27-28(22)3)7-10(2)15(9)18-19(30)16-13-4-5-14(33-13)17(16)20(18)31/h6-8,13-14,16-18H,4-5H2,1-3H3/t13-,14+,16-,17+,18?
InChIKeyYZHASECIFLRNPV-SSAZZLEASA-N
MW462.42 g/mol
LogP3.69
Rot. Bonds4

About 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 123222246) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID123222246
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1cc(Oc2c(C=O)c(C(F)(F)F)nn2C)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21F3N2O5/c1-9-6-11(32-22-12(8-29)21(23(24,25)26)27-28(22)3)7-10(2)15(9)18-19(30)16-13-4-5-14(33-13)17(16)20(18)31/h6-8,13-14,16-18H,4-5H2,1-3H3/t13-,14+,16-,17+,18?
InChIKeyYZHASECIFLRNPV-SSAZZLEASA-N
XLogP3.69
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 91365828
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 91016836
5-(3-chlorophenoxy)-4-(1,3-dioxolan-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 170874153
5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 136590049
5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 28951562
1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 103596167
4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
CID 91435628
2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione
CID 123600544
4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
CID 91180311
(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 100725398
5-(3-ethyl-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 170253834

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 123222246) is 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cc1cc(Oc2c(C=O)c(C(F)(F)F)nn2C)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is YZHASECIFLRNPV-SSAZZLEASA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-9-6-11(32-22-12(8-29)21(23(24,25)26)27-28(22)3)7-10(2)15(9)18-19(30)16-13-4-5-14(33-13)17(16)20(18)31/h6-8,13-14,16-18H,4-5H2,1-3H3/t13-,14+,16-,17+,18?.
What are the key properties of 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 462.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 123222246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).