ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate

C13H21N3O2 — CID 90495334

IUPACethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Cn2cccn2)CC1
InChIInChI=1S/C13H21N3O2/c1-2-18-13(17)11-15-8-4-12(5-9-15)10-16-7-3-6-14-16/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyQSBSZNZIZHLXJV-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.16
Rot. Bonds5

About ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate

ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate (PubChem CID 90495334) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
PubChem CID90495334
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Cn2cccn2)CC1
InChIInChI=1S/C13H21N3O2/c1-2-18-13(17)11-15-8-4-12(5-9-15)10-16-7-3-6-14-16/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyQSBSZNZIZHLXJV-UHFFFAOYSA-N
XLogP1.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692
N,N-di(propan-2-yl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495302
N-propyl-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495298
N-propan-2-yl-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495300
ethyl 2-[2-[[2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 90495341
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 90494857
ethyl 2-(3-ethylpyrrolidin-1-yl)acetate
CID 115688617
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propanoic acid
CID 15818985
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 90495308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate (CID 90495334) is ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate is CCOC(=O)CN1CCC(Cn2cccn2)CC1.
What is the InChIKey of ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate?
The InChIKey is QSBSZNZIZHLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-18-13(17)11-15-8-4-12(5-9-15)10-16-7-3-6-14-16/h3,6-7,12H,2,4-5,8-11H2,1H3.
What are the key properties of ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate?
ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate has a molecular weight of 251.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate is sourced from PubChem (CID 90495334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).