1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C20H23N3O3 — CID 4800505

IUPAC1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C20H23N3O3/c1-13-17(15(3)24)14(2)21-18(13)20(26)23-11-9-22(10-12-23)19(25)16-7-5-4-6-8-16/h4-8,21H,9-12H2,1-3H3
InChIKeyWQRCRUTVJUIPNG-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.43
Rot. Bonds3

About 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 4800505) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID4800505
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C20H23N3O3/c1-13-17(15(3)24)14(2)21-18(13)20(26)23-11-9-22(10-12-23)19(25)16-7-5-4-6-8-16/h4-8,21H,9-12H2,1-3H3
InChIKeyWQRCRUTVJUIPNG-UHFFFAOYSA-N
XLogP2.43
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 55558489
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17414454
1-[2,4-dimethyl-5-(4-phenoxypiperidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 47071181
1-[2,4-dimethyl-5-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 47067621
1-[2,4-dimethyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17396869
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
1-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 42906984
1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 146123223
1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 94812298
1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9397485
N-[1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080411

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 4800505) is 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is WQRCRUTVJUIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-17(15(3)24)14(2)21-18(13)20(26)23-11-9-22(10-12-23)19(25)16-7-5-4-6-8-16/h4-8,21H,9-12H2,1-3H3.
What are the key properties of 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 353.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 4800505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).