diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate

C17H16N2O6 — CID 11824115

IUPACdiethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1nc2oc3ccccc3cc-2c1=O
InChIInChI=1S/C17H16N2O6/c1-3-23-16(21)13(17(22)24-4-2)19-15(20)11-9-10-7-5-6-8-12(10)25-14(11)18-19/h5-9,13H,3-4H2,1-2H3
InChIKeyKYUSTKXETWGLJT-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.76
Rot. Bonds5

About diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate

diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate (PubChem CID 11824115) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate
PubChem CID11824115
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namediethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1nc2oc3ccccc3cc-2c1=O
InChIInChI=1S/C17H16N2O6/c1-3-23-16(21)13(17(22)24-4-2)19-15(20)11-9-10-7-5-6-8-12(10)25-14(11)18-19/h5-9,13H,3-4H2,1-2H3
InChIKeyKYUSTKXETWGLJT-UHFFFAOYSA-N
XLogP1.76
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.76
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

ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate
CID 10873422
2-(3,4-dimethylphenyl)chromeno[2,3-c]pyrazol-3-one
CID 46329150
ethyl 2-methyl-6-(2-oxochromen-3-yl)pyridine-3-carboxylate
CID 23248660
2-(4-fluorophenyl)chromeno[2,3-c]pyrazol-3-one
CID 50784663
diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
CID 71739972
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
1-(1-benzofuran-2-yl)-2-ethoxy-2-phenylethanone
CID 114726260
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-3-methylbutanamide
CID 60574738
2-benzyl-6-methylchromeno[2,3-c]pyrazol-3-one
CID 46329177
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate (CID 11824115) is diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)n1nc2oc3ccccc3cc-2c1=O.
What is the InChIKey of diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate?
The InChIKey is KYUSTKXETWGLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-3-23-16(21)13(17(22)24-4-2)19-15(20)11-9-10-7-5-6-8-12(10)25-14(11)18-19/h5-9,13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate?
diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate has a molecular weight of 344.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate is sourced from PubChem (CID 11824115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).