5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid

C9H7N3O4 — CID 24700543

IUPAC5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1N1C(=O)C=CC1=O
InChIInChI=1S/C9H7N3O4/c1-11-8(5(4-10-11)9(15)16)12-6(13)2-3-7(12)14/h2-4H,1H3,(H,15,16)
InChIKeyMKLWASXBDZNKIP-UHFFFAOYSA-N
MW221.17 g/mol
LogP-0.45
Rot. Bonds2

About 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid

5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 24700543) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid
PubChem CID24700543
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1N1C(=O)C=CC1=O
InChIInChI=1S/C9H7N3O4/c1-11-8(5(4-10-11)9(15)16)12-6(13)2-3-7(12)14/h2-4H,1H3,(H,15,16)
InChIKeyMKLWASXBDZNKIP-UHFFFAOYSA-N
XLogP-0.45
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid (CID 24700543) is 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1N1C(=O)C=CC1=O.
What is the InChIKey of 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is MKLWASXBDZNKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-11-8(5(4-10-11)9(15)16)12-6(13)2-3-7(12)14/h2-4H,1H3,(H,15,16).
What are the key properties of 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid?
5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 221.17 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 24700543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).