1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C20H26N4O2 — CID 169094886

IUPAC1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccc(-c3cn[nH]c3)cc2CO)CC1
InChIInChI=1S/C20H26N4O2/c25-14-17-10-16(18-11-21-22-12-18)3-4-19(17)23-8-5-15(6-9-23)13-24-7-1-2-20(24)26/h3-4,10-12,15,25H,1-2,5-9,13-14H2,(H,21,22)
InChIKeyMSAQXKUASVXUSK-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.41
Rot. Bonds5

About 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 169094886) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID169094886
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccc(-c3cn[nH]c3)cc2CO)CC1
InChIInChI=1S/C20H26N4O2/c25-14-17-10-16(18-11-21-22-12-18)3-4-19(17)23-8-5-15(6-9-23)13-24-7-1-2-20(24)26/h3-4,10-12,15,25H,1-2,5-9,13-14H2,(H,21,22)
InChIKeyMSAQXKUASVXUSK-UHFFFAOYSA-N
XLogP2.41
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 169094886) is 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCN(c2ccc(-c3cn[nH]c3)cc2CO)CC1.
What is the InChIKey of 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is MSAQXKUASVXUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-14-17-10-16(18-11-21-22-12-18)3-4-19(17)23-8-5-15(6-9-23)13-24-7-1-2-20(24)26/h3-4,10-12,15,25H,1-2,5-9,13-14H2,(H,21,22).
What are the key properties of 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 169094886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).