3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid

C13H12N4O3 — CID 117433260

IUPAC3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C1CCN(c2ccccc2-c2cc(C(=O)O)[nH]n2)N1
InChIInChI=1S/C13H12N4O3/c18-12-5-6-17(16-12)11-4-2-1-3-8(11)9-7-10(13(19)20)15-14-9/h1-4,7H,5-6H2,(H,14,15)(H,16,18)(H,19,20)
InChIKeyVWWIVDITAWDWRH-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.02
Rot. Bonds3

About 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117433260) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117433260
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C1CCN(c2ccccc2-c2cc(C(=O)O)[nH]n2)N1
InChIInChI=1S/C13H12N4O3/c18-12-5-6-17(16-12)11-4-2-1-3-8(11)9-7-10(13(19)20)15-14-9/h1-4,7H,5-6H2,(H,14,15)(H,16,18)(H,19,20)
InChIKeyVWWIVDITAWDWRH-UHFFFAOYSA-N
XLogP1.02
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 117433260) is 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C1CCN(c2ccccc2-c2cc(C(=O)O)[nH]n2)N1.
What is the InChIKey of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is VWWIVDITAWDWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-12-5-6-17(16-12)11-4-2-1-3-8(11)9-7-10(13(19)20)15-14-9/h1-4,7H,5-6H2,(H,14,15)(H,16,18)(H,19,20).
What are the key properties of 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117433260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).