2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid

C13H21N3O3 — CID 114557952

IUPAC2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid
SMILESCCn1nccc1CN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C13H21N3O3/c1-2-16-11(3-6-14-16)9-15-7-4-12(5-8-15)19-10-13(17)18/h3,6,12H,2,4-5,7-10H2,1H3,(H,17,18)
InChIKeyHKWSHMUZPOJYBV-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.97
Rot. Bonds6

About 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 114557952) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid
PubChem CID114557952
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid
SMILESCCn1nccc1CN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C13H21N3O3/c1-2-16-11(3-6-14-16)9-15-7-4-12(5-8-15)19-10-13(17)18/h3,6,12H,2,4-5,7-10H2,1H3,(H,17,18)
InChIKeyHKWSHMUZPOJYBV-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(2-ethylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 103882977
3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65066006
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]oxyacetic acid
CID 65065662
2-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 63903585
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
1-ethyl-5-[(3-methylazetidin-1-yl)methyl]pyrazole
CID 130719022
2-[1-[(2-methyltetrazol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 107044942
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905100
2-[1-[(2-cyano-3-pyridinyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63904911
2-(1-heptylpiperidin-4-yl)oxyacetic acid
CID 63905083
2-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065719

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid (CID 114557952) is 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid is CCn1nccc1CN1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is HKWSHMUZPOJYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-16-11(3-6-14-16)9-15-7-4-12(5-8-15)19-10-13(17)18/h3,6,12H,2,4-5,7-10H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 267.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 114557952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).