4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid

C20H21ClN4O3 — CID 22277995

IUPAC4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C1NN(C2CCN(C(=O)O)CC2)C(c2ccncc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O3/c21-15-3-1-13(2-4-15)17-18(14-5-9-22-10-6-14)25(23-19(17)26)16-7-11-24(12-8-16)20(27)28/h1-6,9-10,16-18H,7-8,11-12H2,(H,23,26)(H,27,28)
InChIKeyZIPUYKHITNVWAK-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.05
Rot. Bonds3

About 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid

4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 22277995) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID22277995
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C1NN(C2CCN(C(=O)O)CC2)C(c2ccncc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O3/c21-15-3-1-13(2-4-15)17-18(14-5-9-22-10-6-14)25(23-19(17)26)16-7-11-24(12-8-16)20(27)28/h1-6,9-10,16-18H,7-8,11-12H2,(H,23,26)(H,27,28)
InChIKeyZIPUYKHITNVWAK-UHFFFAOYSA-N
XLogP3.05
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid (CID 22277995) is 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid is O=C1NN(C2CCN(C(=O)O)CC2)C(c2ccncc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is ZIPUYKHITNVWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-15-3-1-13(2-4-15)17-18(14-5-9-22-10-6-14)25(23-19(17)26)16-7-11-24(12-8-16)20(27)28/h1-6,9-10,16-18H,7-8,11-12H2,(H,23,26)(H,27,28).
What are the key properties of 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid?
4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 400.87 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22277995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).