ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate

C23H24ClN3O2 — CID 3851499

IUPACethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-2-29-23(28)20-16-21(17-8-10-18(24)11-9-17)25-22(20)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h3-11,16,25H,2,12-15H2,1H3
InChIKeyYAPDRLINWHUGSW-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.84
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate

ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate (PubChem CID 3851499) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate
PubChem CID3851499
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Nameethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-2-29-23(28)20-16-21(17-8-10-18(24)11-9-17)25-22(20)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h3-11,16,25H,2,12-15H2,1H3
InChIKeyYAPDRLINWHUGSW-UHFFFAOYSA-N
XLogP4.84
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate
CID 10249042
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 2-(3-morpholin-4-ylphenyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 68945690
diethyl 2-oxo-6-piperidin-1-yl-1H-pyridine-3,5-dicarboxylate
CID 3810203
ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530322
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 46374701
ethyl 3-(4-chlorophenyl)-2-phenyl-4H-pyrrolo[3,2-c]pyrazole-5-carboxylate
CID 136880016
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate (CID 3851499) is ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is YAPDRLINWHUGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-29-23(28)20-16-21(17-8-10-18(24)11-9-17)25-22(20)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h3-11,16,25H,2,12-15H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 409.92 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3851499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).