3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid

C13H11N3O4 — CID 117435286

IUPAC3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C1CCN(c2ccccc2-c2cc(C(=O)O)on2)N1
InChIInChI=1S/C13H11N3O4/c17-12-5-6-16(14-12)10-4-2-1-3-8(10)9-7-11(13(18)19)20-15-9/h1-4,7H,5-6H2,(H,14,17)(H,18,19)
InChIKeyAWKGGIMIYYREAI-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.28
Rot. Bonds3

About 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117435286) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117435286
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C1CCN(c2ccccc2-c2cc(C(=O)O)on2)N1
InChIInChI=1S/C13H11N3O4/c17-12-5-6-16(14-12)10-4-2-1-3-8(10)9-7-11(13(18)19)20-15-9/h1-4,7H,5-6H2,(H,14,17)(H,18,19)
InChIKeyAWKGGIMIYYREAI-UHFFFAOYSA-N
XLogP1.28
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117433260
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-[2-(4,5-dihydroimidazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117395880
1-[2-(5-amino-1-methylpyrazol-3-yl)phenyl]pyrazolidin-3-one
CID 117396384
3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117428609
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117404208
3-[2-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453435
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435490
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
CID 104504438
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117435286) is 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C1CCN(c2ccccc2-c2cc(C(=O)O)on2)N1.
What is the InChIKey of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is AWKGGIMIYYREAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-12-5-6-16(14-12)10-4-2-1-3-8(10)9-7-11(13(18)19)20-15-9/h1-4,7H,5-6H2,(H,14,17)(H,18,19).
What are the key properties of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117435286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).