4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid

C12H19N3O4 — CID 54691747

IUPAC4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN1CCN(CCN2CC(C(=O)O)=C(O)C2=O)CC1
InChIInChI=1S/C12H19N3O4/c1-13-2-4-14(5-3-13)6-7-15-8-9(12(18)19)10(16)11(15)17/h16H,2-8H2,1H3,(H,18,19)
InChIKeyJFROEPMUGBPBGX-UHFFFAOYSA-N
MW269.30 g/mol
LogP-1.03
Rot. Bonds4

About 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid

4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691747) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691747
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN1CCN(CCN2CC(C(=O)O)=C(O)C2=O)CC1
InChIInChI=1S/C12H19N3O4/c1-13-2-4-14(5-3-13)6-7-15-8-9(12(18)19)10(16)11(15)17/h16H,2-8H2,1H3,(H,18,19)
InChIKeyJFROEPMUGBPBGX-UHFFFAOYSA-N
XLogP-1.03
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-amino-2-oxoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691754
N-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrole-3-carboxamide
CID 54733179
3-amino-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 107324696
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 168696347
6-amino-2-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 82891912
4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 54690070
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
(3R)-5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 29136485
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114695976

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691747) is 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid is CN1CCN(CCN2CC(C(=O)O)=C(O)C2=O)CC1.
What is the InChIKey of 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is JFROEPMUGBPBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-13-2-4-14(5-3-13)6-7-15-8-9(12(18)19)10(16)11(15)17/h16H,2-8H2,1H3,(H,18,19).
What are the key properties of 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of -1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).