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

C18H19F3N2O6 — CID 71601910

IUPACdimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](c2ccc(OC)cc2)N2CCC(=O)N2[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O6/c1-27-11-6-4-10(5-7-11)13-17(15(25)28-2,16(26)29-3)14(18(19,20)21)23-12(24)8-9-22(13)23/h4-7,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyIELHUZZBEZYXOE-UONOGXRCSA-N
MW416.35 g/mol
LogP1.46
Rot. Bonds4

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

dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (PubChem CID 71601910) has the molecular formula C18H19F3N2O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
PubChem CID71601910
Molecular FormulaC18H19F3N2O6
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Namedimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](c2ccc(OC)cc2)N2CCC(=O)N2[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O6/c1-27-11-6-4-10(5-7-11)13-17(15(25)28-2,16(26)29-3)14(18(19,20)21)23-12(24)8-9-22(13)23/h4-7,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyIELHUZZBEZYXOE-UONOGXRCSA-N
XLogP1.46
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (7R)-7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255165
(1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione
CID 101438905
(2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione
CID 101438907
ethyl 7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101793277
Ethyl 5-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134941887
diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
CID 134947206
diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397080
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
diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
CID 162397092
diethyl 2-[6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397095
(6S,7R)-7-(4-methoxyphenyl)-6-methyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazole-3,5-dione
CID 168305362
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The IUPAC name of dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate (CID 71601910) is dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The canonical SMILES for dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)[C@H](c2ccc(OC)cc2)N2CCC(=O)N2[C@H]1C(F)(F)F.
What is the InChIKey of dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
The InChIKey is IELHUZZBEZYXOE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H19F3N2O6/c1-27-11-6-4-10(5-7-11)13-17(15(25)28-2,16(26)29-3)14(18(19,20)21)23-12(24)8-9-22(13)23/h4-7,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate?
dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate has a molecular weight of 416.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,7S)-7-(4-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate is sourced from PubChem (CID 71601910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).