5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

C9H7N3O4 — CID 22416669

IUPAC5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
SMILESCC1=CC(=O)N(c2[nH]ncc2C(=O)O)C1=O
InChIInChI=1S/C9H7N3O4/c1-4-2-6(13)12(8(4)14)7-5(9(15)16)3-10-11-7/h2-3H,1H3,(H,10,11)(H,15,16)
InChIKeyUPBHLNJSGHFJNO-UHFFFAOYSA-N
MW221.17 g/mol
LogP-0.07
Rot. Bonds2

About 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 22416669) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID22416669
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
SMILESCC1=CC(=O)N(c2[nH]ncc2C(=O)O)C1=O
InChIInChI=1S/C9H7N3O4/c1-4-2-6(13)12(8(4)14)7-5(9(15)16)3-10-11-7/h2-3H,1H3,(H,10,11)(H,15,16)
InChIKeyUPBHLNJSGHFJNO-UHFFFAOYSA-N
XLogP-0.07
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid (CID 22416669) is 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid is CC1=CC(=O)N(c2[nH]ncc2C(=O)O)C1=O.
What is the InChIKey of 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is UPBHLNJSGHFJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-4-2-6(13)12(8(4)14)7-5(9(15)16)3-10-11-7/h2-3H,1H3,(H,10,11)(H,15,16).
What are the key properties of 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid?
5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 221.17 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 22416669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).