2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C22H27N3O2 — CID 31931671

IUPAC2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-16-14-20(17(2)25(16)19-6-4-3-5-7-19)21(26)15-23-10-12-24(13-11-23)22(27)18-8-9-18/h3-7,14,18H,8-13,15H2,1-2H3
InChIKeyBATFUCWEIWBEGZ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 31931671) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID31931671
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-16-14-20(17(2)25(16)19-6-4-3-5-7-19)21(26)15-23-10-12-24(13-11-23)22(27)18-8-9-18/h3-7,14,18H,8-13,15H2,1-2H3
InChIKeyBATFUCWEIWBEGZ-UHFFFAOYSA-N
XLogP2.83
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659385
1-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110659419
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
2-(4-benzoylpiperazin-1-yl)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659197
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659466
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110659512
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110658695
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 31931671) is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is BATFUCWEIWBEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16-14-20(17(2)25(16)19-6-4-3-5-7-19)21(26)15-23-10-12-24(13-11-23)22(27)18-8-9-18/h3-7,14,18H,8-13,15H2,1-2H3.
What are the key properties of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 365.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 31931671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).