4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride

C18H23Cl2N3O2 — CID 134498723

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Cl
InChIInChI=1S/C18H22ClN3O2.ClH/c1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;/h3-6,11H,7-10,12H2,1-2H3,(H,23,24);1H
InChIKeyXYZALCOEGBOPIW-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.43
Rot. Bonds4

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride (PubChem CID 134498723) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride
PubChem CID134498723
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Cl
InChIInChI=1S/C18H22ClN3O2.ClH/c1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;/h3-6,11H,7-10,12H2,1-2H3,(H,23,24);1H
InChIKeyXYZALCOEGBOPIW-UHFFFAOYSA-N
XLogP3.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride (CID 134498723) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Cl.
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride?
The InChIKey is XYZALCOEGBOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.ClH/c1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;/h3-6,11H,7-10,12H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride?
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride has a molecular weight of 384.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 134498723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).