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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Related Compounds

1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324424
1-[(5-oxopyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 131001793
1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid
CID 60926704
1-(1,4-dimethylpiperazin-2-yl)-4-phenylbutan-2-one
CID 115414666
1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid
CID 169049400
1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325282
2-benzyl-1,4,7-trimethyl-1,4,7-triazonane
CID 19975076
3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione
CID 81336213
5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63899108
1-(1,4-dimethylpiperazin-2-yl)-3-(2-methylphenyl)propan-2-one
CID 115414554
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrole-2-carboxylic acid
CID 62234275
1-(3-fluorotridecyl)pyrrole-2-carboxylic acid
CID 172805172

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).