dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate

C20H23F3N2O8 — CID 71601911

IUPACdimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](c2cc(OC)c(OC)c(OC)c2)N2CCC(=O)N2[C@H]1C(F)(F)F
InChIInChI=1S/C20H23F3N2O8/c1-29-11-8-10(9-12(30-2)14(11)31-3)15-19(17(27)32-4,18(28)33-5)16(20(21,22)23)25-13(26)6-7-24(15)25/h8-9,15-16H,6-7H2,1-5H3/t15-,16+/m0/s1
InChIKeyFSEHSRKLYKGZFV-JKSUJKDBSA-N
MW476.40 g/mol
LogP1.48
Rot. Bonds6

About dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate

dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (PubChem CID 71601911) has the molecular formula C20H23F3N2O8 and a molecular weight of 476.40 g/mol. Its IUPAC name is dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
PubChem CID71601911
Molecular FormulaC20H23F3N2O8
Molecular Weight476.40 g/mol
Exact Mass476.14
IUPAC Namedimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](c2cc(OC)c(OC)c(OC)c2)N2CCC(=O)N2[C@H]1C(F)(F)F
InChIInChI=1S/C20H23F3N2O8/c1-29-11-8-10(9-12(30-2)14(11)31-3)15-19(17(27)32-4,18(28)33-5)16(20(21,22)23)25-13(26)6-7-24(15)25/h8-9,15-16H,6-7H2,1-5H3/t15-,16+/m0/s1
InChIKeyFSEHSRKLYKGZFV-JKSUJKDBSA-N
XLogP1.48
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate with MolForge

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Related Compounds

Dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505763
Methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095705
diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397082
dimethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397083
diethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397084
dimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
CID 162397091
diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
CID 162397093
diethyl 2-[6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397095
dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
CID 71601910
(2S,3R)-1-ethyl-5-oxo-2-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylate
CID 8027210
(2R,3R)-1-ethyl-5-oxo-2-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylate
CID 8027212
(2S,3S)-1-ethyl-5-oxo-2-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylate
CID 8027214

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The IUPAC name of dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (CID 71601911) is dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The canonical SMILES for dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)[C@H](c2cc(OC)c(OC)c(OC)c2)N2CCC(=O)N2[C@H]1C(F)(F)F.
What is the InChIKey of dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The InChIKey is FSEHSRKLYKGZFV-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H23F3N2O8/c1-29-11-8-10(9-12(30-2)14(11)31-3)15-19(17(27)32-4,18(28)33-5)16(20(21,22)23)25-13(26)6-7-24(15)25/h8-9,15-16H,6-7H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate has a molecular weight of 476.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is sourced from PubChem (CID 71601911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).