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

C21H28N2O7 — CID 162397082

IUPACdiethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-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)c(OC)c2)CN2CCC(=O)N12
InChIInChI=1S/C21H28N2O7/c1-5-29-20(25)18(21(26)30-6-2)19-14(12-22-10-9-17(24)23(19)22)13-7-8-15(27-3)16(11-13)28-4/h7-8,11,14,18-19H,5-6,9-10,12H2,1-4H3/t14-,19+/m1/s1
InChIKeyOZXFWWIHBLDYCJ-KUHUBIRLSA-N
MW420.46 g/mol
LogP1.36
Rot. Bonds8

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

diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate (PubChem CID 162397082) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
PubChem CID162397082
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Namediethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-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)c(OC)c2)CN2CCC(=O)N12
InChIInChI=1S/C21H28N2O7/c1-5-29-20(25)18(21(26)30-6-2)19-14(12-22-10-9-17(24)23(19)22)13-7-8-15(27-3)16(11-13)28-4/h7-8,11,14,18-19H,5-6,9-10,12H2,1-4H3/t14-,19+/m1/s1
InChIKeyOZXFWWIHBLDYCJ-KUHUBIRLSA-N
XLogP1.36
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7R,7aR)-7-(3-Cyclopentyloxy-4-methoxy-phenyl)-hexahydro-pyrrolizin-3-one
CID 10335857
Methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate
CID 10451240
(7R,7aS)-7-(3-Cyclopentyloxy-4-methoxy-phenyl)-hexahydro-pyrrolizin-3-one
CID 10543370
Ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-3-pyrrolidinecarboxylate
CID 13248011
methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175185009
methyl (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 44178413
(7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 54754454
7-(3-Cyclopentyloxy-4-methoxyphenyl)hexahydro-3h-pyrrolizin-3-one
CID 75282141
methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 134830990
(5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione
CID 135005821
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-(2,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397081

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate (CID 162397082) is diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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)c(OC)c2)CN2CCC(=O)N12.
What is the InChIKey of diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate?
The InChIKey is OZXFWWIHBLDYCJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-5-29-20(25)18(21(26)30-6-2)19-14(12-22-10-9-17(24)23(19)22)13-7-8-15(27-3)16(11-13)28-4/h7-8,11,14,18-19H,5-6,9-10,12H2,1-4H3/t14-,19+/m1/s1.
What are the key properties of diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate?
diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate has a molecular weight of 420.46 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5S,6S)-6-(3,4-dimethoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate is sourced from PubChem (CID 162397082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).