3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid

C20H21N5O5 — CID 156507322

IUPAC3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C20H21N5O5/c26-17-5-4-16(19(29)23-17)25-11-14-13(20(25)30)2-1-3-15(14)21-8-12-9-22-24(10-12)7-6-18(27)28/h1-3,9-10,16,21H,4-8,11H2,(H,27,28)(H,23,26,29)
InChIKeyRLYSPNGKUULFFG-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.73
Rot. Bonds7

About 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid

3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid (PubChem CID 156507322) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid
PubChem CID156507322
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C20H21N5O5/c26-17-5-4-16(19(29)23-17)25-11-14-13(20(25)30)2-1-3-15(14)21-8-12-9-22-24(10-12)7-6-18(27)28/h1-3,9-10,16,21H,4-8,11H2,(H,27,28)(H,23,26,29)
InChIKeyRLYSPNGKUULFFG-UHFFFAOYSA-N
XLogP0.73
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]imidazol-1-yl]-3,3-dimethylbutanoic acid
CID 175095473
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
(3R)-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915059
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729422
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 167470461
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid (CID 156507322) is 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1.
What is the InChIKey of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid?
The InChIKey is RLYSPNGKUULFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c26-17-5-4-16(19(29)23-17)25-11-14-13(20(25)30)2-1-3-15(14)21-8-12-9-22-24(10-12)7-6-18(27)28/h1-3,9-10,16,21H,4-8,11H2,(H,27,28)(H,23,26,29).
What are the key properties of 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid?
3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid has a molecular weight of 411.42 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 156507322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).