3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C14H22N4O2 — CID 111543883

IUPAC3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3CCC(CO)C3)C2=O)cn1
InChIInChI=1S/C14H22N4O2/c1-16-9-12(7-15-16)18-5-2-3-13(14(18)20)17-6-4-11(8-17)10-19/h7,9,11,13,19H,2-6,8,10H2,1H3
InChIKeyZZLPNHPLJXSJRR-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.23
Rot. Bonds3

About 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 111543883) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID111543883
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3CCC(CO)C3)C2=O)cn1
InChIInChI=1S/C14H22N4O2/c1-16-9-12(7-15-16)18-5-2-3-13(14(18)20)17-6-4-11(8-17)10-19/h7,9,11,13,19H,2-6,8,10H2,1H3
InChIKeyZZLPNHPLJXSJRR-UHFFFAOYSA-N
XLogP0.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 111543883) is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(N2CCCC(N3CCC(CO)C3)C2=O)cn1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is ZZLPNHPLJXSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-16-9-12(7-15-16)18-5-2-3-13(14(18)20)17-6-4-11(8-17)10-19/h7,9,11,13,19H,2-6,8,10H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 278.36 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 111543883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).