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

C22H30N2O8 — CID 162397084

IUPACdiethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-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](c2cc(OC)c(OC)c(OC)c2)CN2CCC(=O)N12
InChIInChI=1S/C22H30N2O8/c1-6-31-21(26)18(22(27)32-7-2)19-14(12-23-9-8-17(25)24(19)23)13-10-15(28-3)20(30-5)16(11-13)29-4/h10-11,14,18-19H,6-9,12H2,1-5H3/t14-,19+/m1/s1
InChIKeyYBXRJLAICOSNFB-KUHUBIRLSA-N
MW450.49 g/mol
LogP1.37
Rot. Bonds9

About 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

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 (PubChem CID 162397084) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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 CID162397084
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Namediethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-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](c2cc(OC)c(OC)c(OC)c2)CN2CCC(=O)N12
InChIInChI=1S/C22H30N2O8/c1-6-31-21(26)18(22(27)32-7-2)19-14(12-23-9-8-17(25)24(19)23)13-10-15(28-3)20(30-5)16(11-13)29-4/h10-11,14,18-19H,6-9,12H2,1-5H3/t14-,19+/m1/s1
InChIKeyYBXRJLAICOSNFB-KUHUBIRLSA-N
XLogP1.37
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 44178413
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
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
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-(2-Methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 143301853
2-Methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42826332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C(=O)OCC)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)CN2CCC(=O)N12.
What is the InChIKey of 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?
The InChIKey is YBXRJLAICOSNFB-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-6-31-21(26)18(22(27)32-7-2)19-14(12-23-9-8-17(25)24(19)23)13-10-15(28-3)20(30-5)16(11-13)29-4/h10-11,14,18-19H,6-9,12H2,1-5H3/t14-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.49 g/mol, XLogP of 1.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162397084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).