bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate

C20H22N4O8 — CID 101338953

IUPACbis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate
SMILESCC1NN(C)C(=O)C1C(=O)OC(=O)c1cccc(C(=O)OC(=O)C2C(=O)N(C)NC2C)c1
InChIInChI=1S/C20H22N4O8/c1-9-13(15(25)23(3)21-9)19(29)31-17(27)11-6-5-7-12(8-11)18(28)32-20(30)14-10(2)22-24(4)16(14)26/h5-10,13-14,21-22H,1-4H3
InChIKeyCGDWYMHMSNBQRO-UHFFFAOYSA-N
MW446.42 g/mol
LogP-0.98
Rot. Bonds4

About bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate

bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate (PubChem CID 101338953) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate
PubChem CID101338953
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Namebis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate
SMILESCC1NN(C)C(=O)C1C(=O)OC(=O)c1cccc(C(=O)OC(=O)C2C(=O)N(C)NC2C)c1
InChIInChI=1S/C20H22N4O8/c1-9-13(15(25)23(3)21-9)19(29)31-17(27)11-6-5-7-12(8-11)18(28)32-20(30)14-10(2)22-24(4)16(14)26/h5-10,13-14,21-22H,1-4H3
InChIKeyCGDWYMHMSNBQRO-UHFFFAOYSA-N
XLogP-0.98
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate (CID 101338953) is bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate is CC1NN(C)C(=O)C1C(=O)OC(=O)c1cccc(C(=O)OC(=O)C2C(=O)N(C)NC2C)c1.
What is the InChIKey of bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate?
The InChIKey is CGDWYMHMSNBQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8/c1-9-13(15(25)23(3)21-9)19(29)31-17(27)11-6-5-7-12(8-11)18(28)32-20(30)14-10(2)22-24(4)16(14)26/h5-10,13-14,21-22H,1-4H3.
What are the key properties of bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate?
bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate has a molecular weight of 446.42 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethyl-5-oxopyrazolidine-4-carbonyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 101338953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).