ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate

C20H23N3O3 — CID 45208412

IUPACethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cn[nH]c1-c1cc2ccccc2o1
InChIInChI=1S/C20H23N3O3/c1-2-25-20(24)16-8-5-6-10-23(16)13-15-12-21-22-19(15)18-11-14-7-3-4-9-17(14)26-18/h3-4,7,9,11-12,16H,2,5-6,8,10,13H2,1H3,(H,21,22)
InChIKeyQCYWFCWVUBZXCY-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.74
Rot. Bonds5

About ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate

ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate (PubChem CID 45208412) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate
PubChem CID45208412
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cn[nH]c1-c1cc2ccccc2o1
InChIInChI=1S/C20H23N3O3/c1-2-25-20(24)16-8-5-6-10-23(16)13-15-12-21-22-19(15)18-11-14-7-3-4-9-17(14)26-18/h3-4,7,9,11-12,16H,2,5-6,8,10,13H2,1H3,(H,21,22)
InChIKeyQCYWFCWVUBZXCY-UHFFFAOYSA-N
XLogP3.74
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate (CID 45208412) is ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cn[nH]c1-c1cc2ccccc2o1.
What is the InChIKey of ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate?
The InChIKey is QCYWFCWVUBZXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-25-20(24)16-8-5-6-10-23(16)13-15-12-21-22-19(15)18-11-14-7-3-4-9-17(14)26-18/h3-4,7,9,11-12,16H,2,5-6,8,10,13H2,1H3,(H,21,22).
What are the key properties of ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate?
ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 45208412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).