5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid

C10H10ClN3O3 — CID 151935703

IUPAC5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccnc2)NNC(Cl)C1=O
InChIInChI=1S/C10H10ClN3O3/c11-8-7(15)10(9(16)17,14-13-8)4-6-2-1-3-12-5-6/h1-3,5,8,13-14H,4H2,(H,16,17)
InChIKeySZSZVAYHBRLWKT-UHFFFAOYSA-N
MW255.66 g/mol
LogP-0.31
Rot. Bonds3

About 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid

5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid (PubChem CID 151935703) has the molecular formula C10H10ClN3O3 and a molecular weight of 255.66 g/mol. Its IUPAC name is 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid
PubChem CID151935703
Molecular FormulaC10H10ClN3O3
Molecular Weight255.66 g/mol
Exact Mass255.04
IUPAC Name5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccnc2)NNC(Cl)C1=O
InChIInChI=1S/C10H10ClN3O3/c11-8-7(15)10(9(16)17,14-13-8)4-6-2-1-3-12-5-6/h1-3,5,8,13-14H,4H2,(H,16,17)
InChIKeySZSZVAYHBRLWKT-UHFFFAOYSA-N
XLogP-0.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 99727875
(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727874
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
CID 66868100
CID 66868100
2-pyridin-3-ylacetyl chloride
CID 14697475
3-pyridin-3-ylpropyl hydrogen carbonate
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lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
4-amino-4-(pyridin-3-ylmethyl)piperidine-1-carboxylic acid
CID 166652941
2-pyridin-3-yl-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115799056
3-pyridin-3-yl-2-sulfanylidenepropanoic acid
CID 7376223
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid?
The IUPAC name of 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid (CID 151935703) is 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid?
The canonical SMILES for 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid is O=C(O)C1(Cc2cccnc2)NNC(Cl)C1=O.
What is the InChIKey of 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid?
The InChIKey is SZSZVAYHBRLWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O3/c11-8-7(15)10(9(16)17,14-13-8)4-6-2-1-3-12-5-6/h1-3,5,8,13-14H,4H2,(H,16,17).
What are the key properties of 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid?
5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid has a molecular weight of 255.66 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid is sourced from PubChem (CID 151935703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).