1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

C21H26ClN3O2 — CID 9389603

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H26ClN3O2/c1-14-20(16(3)26)15(2)23-21(14)19(27)13-25-10-8-24(9-11-25)12-17-4-6-18(22)7-5-17/h4-7,23H,8-13H2,1-3H3
InChIKeyRMWUKDCKQVMVBM-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.49
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 9389603) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID9389603
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H26ClN3O2/c1-14-20(16(3)26)15(2)23-21(14)19(27)13-25-10-8-24(9-11-25)12-17-4-6-18(22)7-5-17/h4-7,23H,8-13H2,1-3H3
InChIKeyRMWUKDCKQVMVBM-UHFFFAOYSA-N
XLogP3.49
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17415647
4-acetyl-3,5-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 17402412
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4842000
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630
methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78845979
4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40811412
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 4852960
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840810

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 9389603) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is RMWUKDCKQVMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-14-20(16(3)26)15(2)23-21(14)19(27)13-25-10-8-24(9-11-25)12-17-4-6-18(22)7-5-17/h4-7,23H,8-13H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 387.91 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9389603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).