5-(oxaloamino)-1H-pyrazole-4-carboxylic acid

C6H5N3O5 — CID 45089514

IUPAC5-(oxaloamino)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)C(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C6H5N3O5/c10-4(6(13)14)8-3-2(5(11)12)1-7-9-3/h1H,(H,11,12)(H,13,14)(H2,7,8,9,10)
InChIKeyOHMKMIOLHGUUKF-UHFFFAOYSA-N
MW199.12 g/mol
LogP-0.87
Rot. Bonds2

About 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid

5-(oxaloamino)-1H-pyrazole-4-carboxylic acid (PubChem CID 45089514) has the molecular formula C6H5N3O5 and a molecular weight of 199.12 g/mol. Its IUPAC name is 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxaloamino)-1H-pyrazole-4-carboxylic acid
PubChem CID45089514
Molecular FormulaC6H5N3O5
Molecular Weight199.12 g/mol
Exact Mass199.02
IUPAC Name5-(oxaloamino)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)C(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C6H5N3O5/c10-4(6(13)14)8-3-2(5(11)12)1-7-9-3/h1H,(H,11,12)(H,13,14)(H2,7,8,9,10)
InChIKeyOHMKMIOLHGUUKF-UHFFFAOYSA-N
XLogP-0.87
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
CID 110479399
3-(trifluoroacetamido)-1H-pyrazole-4-carboxylic acid
CID 110481235
ethyl 5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylate
CID 13672904
3-{[(tert-butoxy)carbonyl]amino}-1H-pyrazole-4-carboxylic acid
CID 20623682
5-(methylamino)-1H-pyrazole-4-carboxylic acid
CID 20699534
5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 22416669
5-(tert-butylamino)-1H-pyrazole-4-carboxylic acid
CID 59035461
5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid
CID 59768519
5-(ethylamino)-1H-pyrazole-4-carboxylic acid
CID 68024574
5-(4-oxopentanoylamino)-1H-pyrazole-4-carboxylic acid
CID 71162061
5-(ethylcarbamoylamino)-1H-pyrazole-4-carboxylic acid
CID 89214897
5-[(2-ethoxy-2-oxoacetyl)amino]-1H-pyrazole-4-carboxylic acid
CID 110481897

Frequently Asked Questions

What is the IUPAC name of 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid (CID 45089514) is 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid is O=C(O)C(=O)Nc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid?
The InChIKey is OHMKMIOLHGUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O5/c10-4(6(13)14)8-3-2(5(11)12)1-7-9-3/h1H,(H,11,12)(H,13,14)(H2,7,8,9,10).
What are the key properties of 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid?
5-(oxaloamino)-1H-pyrazole-4-carboxylic acid has a molecular weight of 199.12 g/mol, XLogP of -0.87, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxaloamino)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 45089514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).