1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one

C17H21N3O — CID 91674743

IUPAC1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C17H21N3O/c1-2-17(21)20-13-11-19(12-14-20)16-7-5-15(6-8-16)18-9-3-4-10-18/h3-10H,2,11-14H2,1H3
InChIKeyWHBKBZTXJLEQKQ-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.54
Rot. Bonds3

About 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one

1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 91674743) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
PubChem CID91674743
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C17H21N3O/c1-2-17(21)20-13-11-19(12-14-20)16-7-5-15(6-8-16)18-9-3-4-10-18/h3-10H,2,11-14H2,1H3
InChIKeyWHBKBZTXJLEQKQ-UHFFFAOYSA-N
XLogP2.54
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
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CID 110873765
1-(3-phenylimidazolidin-1-yl)propan-1-one
CID 102279123
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
1-[3-(4-chlorophenyl)imidazolidin-1-yl]propan-1-one
CID 102279125
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636
1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
CID 118565768
2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3818372
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one (CID 91674743) is 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is WHBKBZTXJLEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-17(21)20-13-11-19(12-14-20)16-7-5-15(6-8-16)18-9-3-4-10-18/h3-10H,2,11-14H2,1H3.
What are the key properties of 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one?
1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 283.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91674743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).