4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C19H20ClN3O4 — CID 67532241

IUPAC4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClN3O4/c1-11-15(12(2)21-16(11)19(26)27)17(24)18(25)23-8-6-22(7-9-23)14-5-3-4-13(20)10-14/h3-5,10,21H,6-9H2,1-2H3,(H,26,27)
InChIKeyBZLFMCMIAHJRDY-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.51
Rot. Bonds4

About 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 67532241) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID67532241
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClN3O4/c1-11-15(12(2)21-16(11)19(26)27)17(24)18(25)23-8-6-22(7-9-23)14-5-3-4-13(20)10-14/h3-5,10,21H,6-9H2,1-2H3,(H,26,27)
InChIKeyBZLFMCMIAHJRDY-UHFFFAOYSA-N
XLogP2.51
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylic acid
CID 25133043
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 4916613
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide
CID 25133376
1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 163972177
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 108518852
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108524936

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 67532241) is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is BZLFMCMIAHJRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-11-15(12(2)21-16(11)19(26)27)17(24)18(25)23-8-6-22(7-9-23)14-5-3-4-13(20)10-14/h3-5,10,21H,6-9H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 389.84 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67532241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).