3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid

C13H21N3O3 — CID 63903061

IUPAC3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCn1cc(CN2CCC(OCCC(=O)O)CC2)cn1
InChIInChI=1S/C13H21N3O3/c1-15-9-11(8-14-15)10-16-5-2-12(3-6-16)19-7-4-13(17)18/h8-9,12H,2-7,10H2,1H3,(H,17,18)
InChIKeyFBLQNNJNYGXHCG-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.88
Rot. Bonds6

About 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63903061) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63903061
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCn1cc(CN2CCC(OCCC(=O)O)CC2)cn1
InChIInChI=1S/C13H21N3O3/c1-15-9-11(8-14-15)10-16-5-2-12(3-6-16)19-7-4-13(17)18/h8-9,12H,2-7,10H2,1H3,(H,17,18)
InChIKeyFBLQNNJNYGXHCG-UHFFFAOYSA-N
XLogP0.88
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid (CID 63903061) is 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid is Cn1cc(CN2CCC(OCCC(=O)O)CC2)cn1.
What is the InChIKey of 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is FBLQNNJNYGXHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-15-9-11(8-14-15)10-16-5-2-12(3-6-16)19-7-4-13(17)18/h8-9,12H,2-7,10H2,1H3,(H,17,18).
What are the key properties of 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 267.33 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63903061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).