1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid

C12H19N3O2 — CID 63898423

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid
SMILESCN1CCN(C)C(Cn2cccc2C(=O)O)C1
InChIInChI=1S/C12H19N3O2/c1-13-6-7-14(2)10(8-13)9-15-5-3-4-11(15)12(16)17/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyXPSHFUQYWAMNTI-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.43
Rot. Bonds3

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid

1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 63898423) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID63898423
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid
SMILESCN1CCN(C)C(Cn2cccc2C(=O)O)C1
InChIInChI=1S/C12H19N3O2/c1-13-6-7-14(2)10(8-13)9-15-5-3-4-11(15)12(16)17/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyXPSHFUQYWAMNTI-UHFFFAOYSA-N
XLogP0.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid (CID 63898423) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid is CN1CCN(C)C(Cn2cccc2C(=O)O)C1.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is XPSHFUQYWAMNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-13-6-7-14(2)10(8-13)9-15-5-3-4-11(15)12(16)17/h3-5,10H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid?
1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 63898423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).