1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid

C18H18FN3O4 — CID 51053605

IUPAC1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)C1
InChIInChI=1S/C18H18FN3O4/c19-14-5-3-12(4-6-14)15-7-8-16(23)22(20-15)11-17(24)21-9-1-2-13(10-21)18(25)26/h3-8,13H,1-2,9-11H2,(H,25,26)
InChIKeyPZXUKOQJPUHDCA-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.37
Rot. Bonds4

About 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid

1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 51053605) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID51053605
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)C1
InChIInChI=1S/C18H18FN3O4/c19-14-5-3-12(4-6-14)15-7-8-16(23)22(20-15)11-17(24)21-9-1-2-13(10-21)18(25)26/h3-8,13H,1-2,9-11H2,(H,25,26)
InChIKeyPZXUKOQJPUHDCA-UHFFFAOYSA-N
XLogP1.37
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (CID 51053605) is 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)C1.
What is the InChIKey of 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is PZXUKOQJPUHDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-14-5-3-12(4-6-14)15-7-8-16(23)22(20-15)11-17(24)21-9-1-2-13(10-21)18(25)26/h3-8,13H,1-2,9-11H2,(H,25,26).
What are the key properties of 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 359.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51053605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).