4-(1H-pyrrol-3-ylmethyl)piperazin-2-one

C9H13N3O — CID 126997870

IUPAC4-(1H-pyrrol-3-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2cc[nH]c2)CCN1
InChIInChI=1S/C9H13N3O/c13-9-7-12(4-3-11-9)6-8-1-2-10-5-8/h1-2,5,10H,3-4,6-7H2,(H,11,13)
InChIKeyXIXULBPARPHLQY-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.05
Rot. Bonds2

About 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one

4-(1H-pyrrol-3-ylmethyl)piperazin-2-one (PubChem CID 126997870) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(1H-pyrrol-3-ylmethyl)piperazin-2-one
PubChem CID126997870
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4-(1H-pyrrol-3-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2cc[nH]c2)CCN1
InChIInChI=1S/C9H13N3O/c13-9-7-12(4-3-11-9)6-8-1-2-10-5-8/h1-2,5,10H,3-4,6-7H2,(H,11,13)
InChIKeyXIXULBPARPHLQY-UHFFFAOYSA-N
XLogP-0.05
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide
CID 68593798
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
CID 54969065
4-[(2,6-dichlorophenyl)methyl]piperazin-2-one
CID 8962883
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid
CID 173118557
4-(aminomethyl)piperazin-2-one
CID 170083985
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
CID 110097407
4-[(6-amino-2-pyridinyl)methyl]piperazin-2-one
CID 79243693
4-[(2-amino-3-pyridinyl)methyl]piperazin-2-one
CID 62472006
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
CID 60617185
4-(1H-imidazol-5-ylmethyl)piperazin-2-one
CID 55254816
4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazin-2-one
CID 8548455

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one?
The IUPAC name of 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one (CID 126997870) is 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one is O=C1CN(Cc2cc[nH]c2)CCN1.
What is the InChIKey of 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one?
The InChIKey is XIXULBPARPHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c13-9-7-12(4-3-11-9)6-8-1-2-10-5-8/h1-2,5,10H,3-4,6-7H2,(H,11,13).
What are the key properties of 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one?
4-(1H-pyrrol-3-ylmethyl)piperazin-2-one has a molecular weight of 179.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-3-ylmethyl)piperazin-2-one is sourced from PubChem (CID 126997870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).