5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid

C8H9N3O5 — CID 110481897

IUPAC5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCCOC(=O)C(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C8H9N3O5/c1-2-16-8(15)6(12)10-5-4(7(13)14)3-9-11-5/h3H,2H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyPUOKMKPDBVZCDQ-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.39
Rot. Bonds3

About 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid

5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid (PubChem CID 110481897) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid
PubChem CID110481897
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCCOC(=O)C(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C8H9N3O5/c1-2-16-8(15)6(12)10-5-4(7(13)14)3-9-11-5/h3H,2H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyPUOKMKPDBVZCDQ-UHFFFAOYSA-N
XLogP-0.39
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid (CID 110481897) is 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid is CCOC(=O)C(=O)Nc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid?
The InChIKey is PUOKMKPDBVZCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-2-16-8(15)6(12)10-5-4(7(13)14)3-9-11-5/h3H,2H2,1H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid?
5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid has a molecular weight of 227.18 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 110481897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).