diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate

C20H26N2O6 — CID 162397080

IUPACdiethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1[C@@H](c2ccc(OC)cc2)CN2CCC(=O)N12
InChIInChI=1S/C20H26N2O6/c1-4-27-19(24)17(20(25)28-5-2)18-15(12-21-11-10-16(23)22(18)21)13-6-8-14(26-3)9-7-13/h6-9,15,17-18H,4-5,10-12H2,1-3H3/t15-,18+/m1/s1
InChIKeyVRUMFXUMUQJQLK-QAPCUYQASA-N
MW390.44 g/mol
LogP1.35
Rot. Bonds7

About diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate

diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate (PubChem CID 162397080) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
PubChem CID162397080
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namediethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1[C@@H](c2ccc(OC)cc2)CN2CCC(=O)N12
InChIInChI=1S/C20H26N2O6/c1-4-27-19(24)17(20(25)28-5-2)18-15(12-21-11-10-16(23)22(18)21)13-6-8-14(26-3)9-7-13/h6-9,15,17-18H,4-5,10-12H2,1-3H3/t15-,18+/m1/s1
InChIKeyVRUMFXUMUQJQLK-QAPCUYQASA-N
XLogP1.35
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate?
The IUPAC name of 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) is diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1[C@@H](c2ccc(OC)cc2)CN2CCC(=O)N12.
What is the InChIKey of diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate?
The InChIKey is VRUMFXUMUQJQLK-QAPCUYQASA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-27-19(24)17(20(25)28-5-2)18-15(12-21-11-10-16(23)22(18)21)13-6-8-14(26-3)9-7-13/h6-9,15,17-18H,4-5,10-12H2,1-3H3/t15-,18+/m1/s1.
What are the key properties of diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate?
diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate has a molecular weight of 390.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate is sourced from PubChem (CID 162397080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).