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

C20H26N2O8 — CID 162397083

IUPACdimethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)CN2CCC(=O)N12
InChIInChI=1S/C20H26N2O8/c1-26-13-8-11(9-14(27-2)18(13)28-3)12-10-21-7-6-15(23)22(21)17(12)16(19(24)29-4)20(25)30-5/h8-9,12,16-17H,6-7,10H2,1-5H3/t12-,17+/m1/s1
InChIKeyOQWAJQLEUYRJHX-PXAZEXFGSA-N
MW422.43 g/mol
LogP0.59
Rot. Bonds7

About 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

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 (PubChem CID 162397083) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
PubChem CID162397083
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Namedimethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)CN2CCC(=O)N12
InChIInChI=1S/C20H26N2O8/c1-26-13-8-11(9-14(27-2)18(13)28-3)12-10-21-7-6-15(23)22(21)17(12)16(19(24)29-4)20(25)30-5/h8-9,12,16-17H,6-7,10H2,1-5H3/t12-,17+/m1/s1
InChIKeyOQWAJQLEUYRJHX-PXAZEXFGSA-N
XLogP0.59
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(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
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 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)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
CID 71601911
1-[2-(3-Methoxypentan-3-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 57921641
2-[2-Methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 123159109
1-[2-(2-Methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 143301853

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C(=O)OC)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)CN2CCC(=O)N12.
What is the InChIKey of 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?
The InChIKey is OQWAJQLEUYRJHX-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-26-13-8-11(9-14(27-2)18(13)28-3)12-10-21-7-6-15(23)22(21)17(12)16(19(24)29-4)20(25)30-5/h8-9,12,16-17H,6-7,10H2,1-5H3/t12-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 422.43 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162397083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).