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

C18H18FN3O4 — CID 51054175

IUPAC1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2nc(-c3ccccc3F)ccc2=O)C1
InChIInChI=1S/C18H18FN3O4/c19-14-6-2-1-5-13(14)15-7-8-16(23)22(20-15)11-17(24)21-9-3-4-12(10-21)18(25)26/h1-2,5-8,12H,3-4,9-11H2,(H,25,26)
InChIKeyUQCNNMTZMLVENY-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.37
Rot. Bonds4

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

1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 51054175) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID51054175
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2nc(-c3ccccc3F)ccc2=O)C1
InChIInChI=1S/C18H18FN3O4/c19-14-6-2-1-5-13(14)15-7-8-16(23)22(20-15)11-17(24)21-9-3-4-12(10-21)18(25)26/h1-2,5-8,12H,3-4,9-11H2,(H,25,26)
InChIKeyUQCNNMTZMLVENY-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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Related Compounds

ethyl 1-[3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanoyl]piperidine-3-carboxylate
CID 3245090
3-[5-Benzyl-3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 2810278
Ethyl 1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)acetyl]piperidine-3-carboxylate
CID 15996429
1-{[3-(naphthalen-2-yl)-6-oxopyridazin-1(6H)-yl]acetyl}piperidine-3-carboxylic acid
CID 51053355
6-(4-fluorophenyl)-2-(2-oxo-2-(piperidin-1-yl)ethyl)pyridazin-3(2H)-one
CID 7664523
6-(4-fluorophenyl)-2-(2-(4-methylpiperidin-1-yl)-2-oxoethyl)pyridazin-3(2H)-one
CID 7664527
5-[4-[(4-Fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid
CID 10064460
6-(4-fluorophenyl)-2-(1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl)pyridazin-3(2H)-one
CID 49705239
2-(1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl)-6-(4-fluorophenyl)pyridazin-3(2H)-one
CID 49705240
ethyl 1-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)propanoyl)piperidine-4-carboxylate
CID 49705241
6-(4-fluorophenyl)-2-(1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl)pyridazin-3(2H)-one
CID 49705247
ethyl 1-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)propanoyl)piperidine-3-carboxylate
CID 49705253

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (CID 51054175) is 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Cn2nc(-c3ccccc3F)ccc2=O)C1.
What is the InChIKey of 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is UQCNNMTZMLVENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-14-6-2-1-5-13(14)15-7-8-16(23)22(20-15)11-17(24)21-9-3-4-12(10-21)18(25)26/h1-2,5-8,12H,3-4,9-11H2,(H,25,26).
What are the key properties of 1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
1-[2-[3-(2-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-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51054175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).