2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid

C14H18N4O2 — CID 83197968

IUPAC2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2nnccc2C#N)C1
InChIInChI=1S/C14H18N4O2/c1-14(2,13(19)20)11-4-3-7-18(9-11)12-10(8-15)5-6-16-17-12/h5-6,11H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyFMDXKNNVWXVGRI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.68
Rot. Bonds3

About 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83197968) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83197968
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2nnccc2C#N)C1
InChIInChI=1S/C14H18N4O2/c1-14(2,13(19)20)11-4-3-7-18(9-11)12-10(8-15)5-6-16-17-12/h5-6,11H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyFMDXKNNVWXVGRI-UHFFFAOYSA-N
XLogP1.68
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 107056581
2-[1-(4-cyano-3-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197124
3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 80510057
1-(4-cyanopyridazin-3-yl)piperidine-3-carboxylic acid
CID 80507826
2-[1-(2-cyano-4-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197733
1-(4-cyanopyridazin-3-yl)azetidine-3-carboxylic acid
CID 80508256
3-(3-hydroxypyrrolidin-1-yl)pyridazine-4-carbonitrile
CID 80509512
3-(3-ethoxypiperidin-1-yl)pyridazine-4-carbonitrile
CID 80510417
2-[1-(4-cyano-6-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 114765581
2-methyl-2-(1-pyrimidin-4-ylpiperidin-3-yl)propanoic acid
CID 83197349
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199117
2-methyl-2-[1-(5-methylpyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 83197656

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid (CID 83197968) is 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(c2nnccc2C#N)C1.
What is the InChIKey of 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is FMDXKNNVWXVGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,13(19)20)11-4-3-7-18(9-11)12-10(8-15)5-6-16-17-12/h5-6,11H,3-4,7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83197968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).