methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H24ClN3O4 — CID 78845979

IUPACmethyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C21H24ClN3O4/c1-13-18(21(28)29-3)14(2)23-19(13)17(26)12-24-7-9-25(10-8-24)20(27)15-5-4-6-16(22)11-15/h4-6,11,23H,7-10,12H2,1-3H3
InChIKeyFXYCOWXQQYRIBE-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.71
Rot. Bonds5

About methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 78845979) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID78845979
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Namemethyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C21H24ClN3O4/c1-13-18(21(28)29-3)14(2)23-19(13)17(26)12-24-7-9-25(10-8-24)20(27)15-5-4-6-16(22)11-15/h4-6,11,23H,7-10,12H2,1-3H3
InChIKeyFXYCOWXQQYRIBE-UHFFFAOYSA-N
XLogP2.71
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17457466
methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8691563
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 55544316
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17415647
N-[(2R)-butan-2-yl]-2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetamide
CID 32665716
ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526600
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 99184957
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55834548
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 78845979) is methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)c3cccc(Cl)c3)CC2)c1C.
What is the InChIKey of methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FXYCOWXQQYRIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-13-18(21(28)29-3)14(2)23-19(13)17(26)12-24-7-9-25(10-8-24)20(27)15-5-4-6-16(22)11-15/h4-6,11,23H,7-10,12H2,1-3H3.
What are the key properties of methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 417.89 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 78845979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).