1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone

C22H24N4O3 — CID 147659267

IUPAC1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)CC1
InChIInChI=1S/C22H24N4O3/c1-16(27)26-11-8-22(28,9-12-26)18-4-2-3-17(13-18)15-29-19-5-6-20(23-14-19)21-7-10-24-25-21/h2-7,10,13-14,28H,8-9,11-12,15H2,1H3,(H,24,25)
InChIKeyGLAJBEWXPBLBND-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone

1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone (PubChem CID 147659267) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone
PubChem CID147659267
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)CC1
InChIInChI=1S/C22H24N4O3/c1-16(27)26-11-8-22(28,9-12-26)18-4-2-3-17(13-18)15-29-19-5-6-20(23-14-19)21-7-10-24-25-21/h2-7,10,13-14,28H,8-9,11-12,15H2,1H3,(H,24,25)
InChIKeyGLAJBEWXPBLBND-UHFFFAOYSA-N
XLogP2.88
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone (CID 147659267) is 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone?
The InChIKey is GLAJBEWXPBLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16(27)26-11-8-22(28,9-12-26)18-4-2-3-17(13-18)15-29-19-5-6-20(23-14-19)21-7-10-24-25-21/h2-7,10,13-14,28H,8-9,11-12,15H2,1H3,(H,24,25).
What are the key properties of 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone?
1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone has a molecular weight of 392.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 147659267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).