1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine

C31H32ClN3 — CID 135266271

IUPAC1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine
SMILESC=Cc1c(-c2cccc(N3CCN(c4ccc(C)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C31H32ClN3/c1-5-29-23(3)33(4)31(24-11-13-26(32)14-12-24)30(29)25-7-6-8-28(21-25)35-19-17-34(18-20-35)27-15-9-22(2)10-16-27/h5-16,21H,1,17-20H2,2-4H3
InChIKeyKDMSOHZHLDXFMO-UHFFFAOYSA-N
MW482.07 g/mol
LogP7.60
Rot. Bonds5

About 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine

1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine (PubChem CID 135266271) has the molecular formula C31H32ClN3 and a molecular weight of 482.07 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine
PubChem CID135266271
Molecular FormulaC31H32ClN3
Molecular Weight482.07 g/mol
Exact Mass481.23
IUPAC Name1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine
SMILESC=Cc1c(-c2cccc(N3CCN(c4ccc(C)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C31H32ClN3/c1-5-29-23(3)33(4)31(24-11-13-26(32)14-12-24)30(29)25-7-6-8-28(21-25)35-19-17-34(18-20-35)27-15-9-22(2)10-16-27/h5-16,21H,1,17-20H2,2-4H3
InChIKeyKDMSOHZHLDXFMO-UHFFFAOYSA-N
XLogP7.60
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline
CID 135266283
4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline
CID 135266502
N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
CID 135266326
1-[3-(4-chlorophenyl)phenyl]pyrrolidine
CID 168512665
1-[3-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174707727
1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
CID 71504263
2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
CID 135266543
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine
CID 69277400
4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-3-[3-[4-(4-formylphenyl)piperazin-1-yl]phenyl]pyrrole-2-carbaldehyde
CID 135266263
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid
CID 71458861
ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate
CID 71604890

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine (CID 135266271) is 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine is C=Cc1c(-c2cccc(N3CCN(c4ccc(C)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C.
What is the InChIKey of 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine?
The InChIKey is KDMSOHZHLDXFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3/c1-5-29-23(3)33(4)31(24-11-13-26(32)14-12-24)30(29)25-7-6-8-28(21-25)35-19-17-34(18-20-35)27-15-9-22(2)10-16-27/h5-16,21H,1,17-20H2,2-4H3.
What are the key properties of 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine?
1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine has a molecular weight of 482.07 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 135266271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).