5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one

C14H23N3O — CID 96676014

IUPAC5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one
SMILESCn1ccc(CCCCC(=O)N2CCNCC2)c1
InChIInChI=1S/C14H23N3O/c1-16-9-6-13(12-16)4-2-3-5-14(18)17-10-7-15-8-11-17/h6,9,12,15H,2-5,7-8,10-11H2,1H3
InChIKeyLYCULCCGPNEOTD-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.17
Rot. Bonds5

About 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one

5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one (PubChem CID 96676014) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one.

Molecular Properties

Compound Name5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one
PubChem CID96676014
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one
SMILESCn1ccc(CCCCC(=O)N2CCNCC2)c1
InChIInChI=1S/C14H23N3O/c1-16-9-6-13(12-16)4-2-3-5-14(18)17-10-7-15-8-11-17/h6,9,12,15H,2-5,7-8,10-11H2,1H3
InChIKeyLYCULCCGPNEOTD-UHFFFAOYSA-N
XLogP1.17
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
1-[4-(1-methylpyrrol-3-yl)butanoyl]piperidin-4-one
CID 82480285
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
4-(3,4-dichlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83931253
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
4-(4-oxo-4-piperazin-1-ylbutyl)benzonitrile
CID 83927436
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
1-piperazin-1-ylpentadecan-1-one
CID 126705881
2-(4-butylphenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119403589
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one?
The IUPAC name of 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one (CID 96676014) is 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one.
What is the SMILES notation for 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one?
The canonical SMILES for 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one is Cn1ccc(CCCCC(=O)N2CCNCC2)c1.
What is the InChIKey of 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one?
The InChIKey is LYCULCCGPNEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-16-9-6-13(12-16)4-2-3-5-14(18)17-10-7-15-8-11-17/h6,9,12,15H,2-5,7-8,10-11H2,1H3.
What are the key properties of 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one?
5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one has a molecular weight of 249.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrol-3-yl)-1-piperazin-1-ylpentan-1-one is sourced from PubChem (CID 96676014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).