1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid

C17H19N3O3 — CID 53214226

IUPAC1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(-n2nc(N3CCC(C(=O)O)CC3)ccc2=O)cc1
InChIInChI=1S/C17H19N3O3/c1-12-2-4-14(5-3-12)20-16(21)7-6-15(18-20)19-10-8-13(9-11-19)17(22)23/h2-7,13H,8-11H2,1H3,(H,22,23)
InChIKeyCGYKSZQKMBJKFK-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.84
Rot. Bonds3

About 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid

1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid (PubChem CID 53214226) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid
PubChem CID53214226
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(-n2nc(N3CCC(C(=O)O)CC3)ccc2=O)cc1
InChIInChI=1S/C17H19N3O3/c1-12-2-4-14(5-3-12)20-16(21)7-6-15(18-20)19-10-8-13(9-11-19)17(22)23/h2-7,13H,8-11H2,1H3,(H,22,23)
InChIKeyCGYKSZQKMBJKFK-UHFFFAOYSA-N
XLogP1.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid (CID 53214226) is 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid is Cc1ccc(-n2nc(N3CCC(C(=O)O)CC3)ccc2=O)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is CGYKSZQKMBJKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-2-4-14(5-3-12)20-16(21)7-6-15(18-20)19-10-8-13(9-11-19)17(22)23/h2-7,13H,8-11H2,1H3,(H,22,23).
What are the key properties of 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid?
1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 53214226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).