bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate

C18H18N4O8 — CID 101338955

IUPACbis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate
SMILESCC1NNC(=O)C1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)C1C(=O)NNC1C
InChIInChI=1S/C18H18N4O8/c1-7-11(13(23)21-19-7)17(27)29-15(25)9-5-3-4-6-10(9)16(26)30-18(28)12-8(2)20-22-14(12)24/h3-8,11-12,19-20H,1-2H3,(H,21,23)(H,22,24)
InChIKeyGEMHYRHKAYJLGZ-UHFFFAOYSA-N
MW418.36 g/mol
LogP-1.67
Rot. Bonds4

About bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate

bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate (PubChem CID 101338955) has the molecular formula C18H18N4O8 and a molecular weight of 418.36 g/mol. Its IUPAC name is bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate
PubChem CID101338955
Molecular FormulaC18H18N4O8
Molecular Weight418.36 g/mol
Exact Mass418.11
IUPAC Namebis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate
SMILESCC1NNC(=O)C1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)C1C(=O)NNC1C
InChIInChI=1S/C18H18N4O8/c1-7-11(13(23)21-19-7)17(27)29-15(25)9-5-3-4-6-10(9)16(26)30-18(28)12-8(2)20-22-14(12)24/h3-8,11-12,19-20H,1-2H3,(H,21,23)(H,22,24)
InChIKeyGEMHYRHKAYJLGZ-UHFFFAOYSA-N
XLogP-1.67
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
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(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate (CID 101338955) is bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate is CC1NNC(=O)C1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)C1C(=O)NNC1C.
What is the InChIKey of bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate?
The InChIKey is GEMHYRHKAYJLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O8/c1-7-11(13(23)21-19-7)17(27)29-15(25)9-5-3-4-6-10(9)16(26)30-18(28)12-8(2)20-22-14(12)24/h3-8,11-12,19-20H,1-2H3,(H,21,23)(H,22,24).
What are the key properties of bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate?
bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate has a molecular weight of 418.36 g/mol, XLogP of -1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 101338955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).