2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

C17H21N3O2 — CID 52906658

IUPAC2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3O2/c21-17(14-22-16-5-2-1-3-6-16)19-11-7-15(8-12-19)13-20-10-4-9-18-20/h1-6,9-10,15H,7-8,11-14H2
InChIKeyXUIPPAXFSMPRMR-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.20
Rot. Bonds5

About 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 52906658) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID52906658
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3O2/c21-17(14-22-16-5-2-1-3-6-16)19-11-7-15(8-12-19)13-20-10-4-9-18-20/h1-6,9-10,15H,7-8,11-14H2
InChIKeyXUIPPAXFSMPRMR-UHFFFAOYSA-N
XLogP2.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 52906658) is 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is XUIPPAXFSMPRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(14-22-16-5-2-1-3-6-16)19-11-7-15(8-12-19)13-20-10-4-9-18-20/h1-6,9-10,15H,7-8,11-14H2.
What are the key properties of 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 52906658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).