3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid

C13H19N3O4 — CID 63869749

IUPAC3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILESCn1cc(C(=O)N2CCC(OCCC(=O)O)CC2)cn1
InChIInChI=1S/C13H19N3O4/c1-15-9-10(8-14-15)13(19)16-5-2-11(3-6-16)20-7-4-12(17)18/h8-9,11H,2-7H2,1H3,(H,17,18)
InChIKeyPKVDFBAOKQJGAQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.52
Rot. Bonds5

About 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 63869749) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID63869749
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILESCn1cc(C(=O)N2CCC(OCCC(=O)O)CC2)cn1
InChIInChI=1S/C13H19N3O4/c1-15-9-10(8-14-15)13(19)16-5-2-11(3-6-16)20-7-4-12(17)18/h8-9,11H,2-7H2,1H3,(H,17,18)
InChIKeyPKVDFBAOKQJGAQ-UHFFFAOYSA-N
XLogP0.52
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid (CID 63869749) is 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid is Cn1cc(C(=O)N2CCC(OCCC(=O)O)CC2)cn1.
What is the InChIKey of 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is PKVDFBAOKQJGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-15-9-10(8-14-15)13(19)16-5-2-11(3-6-16)20-7-4-12(17)18/h8-9,11H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63869749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).