1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone

C19H23N3O2 — CID 2460197

IUPAC1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1
InChIInChI=1S/C19H23N3O2/c1-14-4-5-15(2)22(14)18-8-6-17(7-9-18)19(24)21-12-10-20(11-13-21)16(3)23/h4-9H,10-13H2,1-3H3
InChIKeyDZQHAFVPXLLNAK-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.40
Rot. Bonds2

About 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone

1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 2460197) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone
PubChem CID2460197
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1
InChIInChI=1S/C19H23N3O2/c1-14-4-5-15(2)22(14)18-8-6-17(7-9-18)19(24)21-12-10-20(11-13-21)16(3)23/h4-9H,10-13H2,1-3H3
InChIKeyDZQHAFVPXLLNAK-UHFFFAOYSA-N
XLogP2.40
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone (CID 2460197) is 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1.
What is the InChIKey of 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is DZQHAFVPXLLNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-4-5-15(2)22(14)18-8-6-17(7-9-18)19(24)21-12-10-20(11-13-21)16(3)23/h4-9H,10-13H2,1-3H3.
What are the key properties of 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 325.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2460197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).