(2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate

C13H8Cl2N4O4 — CID 175730871

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cc(Cl)nn1-c1ncccc1Cl
InChIInChI=1S/C13H8Cl2N4O4/c14-7-2-1-5-16-12(7)18-8(6-9(15)17-18)13(22)23-19-10(20)3-4-11(19)21/h1-2,5-6H,3-4H2
InChIKeyHDJQRUZUIAPFQM-UHFFFAOYSA-N
MW355.14 g/mol
LogP1.79
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (PubChem CID 175730871) has the molecular formula C13H8Cl2N4O4 and a molecular weight of 355.14 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
PubChem CID175730871
Molecular FormulaC13H8Cl2N4O4
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cc(Cl)nn1-c1ncccc1Cl
InChIInChI=1S/C13H8Cl2N4O4/c14-7-2-1-5-16-12(7)18-8(6-9(15)17-18)13(22)23-19-10(20)3-4-11(19)21/h1-2,5-6H,3-4H2
InChIKeyHDJQRUZUIAPFQM-UHFFFAOYSA-N
XLogP1.79
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (CID 175730871) is (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is O=C(ON1C(=O)CCC1=O)c1cc(Cl)nn1-c1ncccc1Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The InChIKey is HDJQRUZUIAPFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O4/c14-7-2-1-5-16-12(7)18-8(6-9(15)17-18)13(22)23-19-10(20)3-4-11(19)21/h1-2,5-6H,3-4H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate has a molecular weight of 355.14 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is sourced from PubChem (CID 175730871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).