4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid

C17H20ClN3O2 — CID 134499385

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C17H20ClN3O2/c1-19-11-13(10-16(19)17(22)23)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)18/h2-5,10-11H,6-9,12H2,1H3,(H,22,23)
InChIKeyABPMJZPTZQZQDT-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.70
Rot. Bonds4

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 134499385) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID134499385
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C17H20ClN3O2/c1-19-11-13(10-16(19)17(22)23)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)18/h2-5,10-11H,6-9,12H2,1H3,(H,22,23)
InChIKeyABPMJZPTZQZQDT-UHFFFAOYSA-N
XLogP2.70
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
CID 134498311
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
CID 134515496
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
CID 153300010
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 147196714
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-hydroxy-1-methylpyridin-4-one
CID 82017846
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 134515492
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 77078612
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid (CID 134499385) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)O.
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is ABPMJZPTZQZQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-19-11-13(10-16(19)17(22)23)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)18/h2-5,10-11H,6-9,12H2,1H3,(H,22,23).
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 333.82 g/mol, XLogP of 2.70, 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-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 134499385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).