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

C22H22ClN3O2 — CID 10524764

IUPACmethyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22ClN3O2/c1-28-22(27)20-21(19(15-24-20)16-7-9-17(23)10-8-16)26-13-11-25(12-14-26)18-5-3-2-4-6-18/h2-10,15,24H,11-14H2,1H3
InChIKeyHCTAGLNDQZCPCR-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.45
Rot. Bonds4

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

methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate (PubChem CID 10524764) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate
PubChem CID10524764
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Namemethyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22ClN3O2/c1-28-22(27)20-21(19(15-24-20)16-7-9-17(23)10-8-16)26-13-11-25(12-14-26)18-5-3-2-4-6-18/h2-10,15,24H,11-14H2,1H3
InChIKeyHCTAGLNDQZCPCR-UHFFFAOYSA-N
XLogP4.45
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate (CID 10524764) is methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is HCTAGLNDQZCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-28-22(27)20-21(19(15-24-20)16-7-9-17(23)10-8-16)26-13-11-25(12-14-26)18-5-3-2-4-6-18/h2-10,15,24H,11-14H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate?
methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10524764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).