3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H11BrN4O3 — CID 168557496

IUPAC3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc3c(Br)[nH]nc23)C(=O)N1CCO
InChIInChI=1S/C13H11BrN4O3/c14-12-7-2-1-3-8(11(7)16-17-12)15-9-6-10(20)18(4-5-19)13(9)21/h1-3,6,15,19H,4-5H2,(H,16,17)
InChIKeyHEAIYFMYWFWHNH-UHFFFAOYSA-N
MW351.16 g/mol
LogP0.98
Rot. Bonds4

About 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557496) has the molecular formula C13H11BrN4O3 and a molecular weight of 351.16 g/mol. Its IUPAC name is 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557496
Molecular FormulaC13H11BrN4O3
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc3c(Br)[nH]nc23)C(=O)N1CCO
InChIInChI=1S/C13H11BrN4O3/c14-12-7-2-1-3-8(11(7)16-17-12)15-9-6-10(20)18(4-5-19)13(9)21/h1-3,6,15,19H,4-5H2,(H,16,17)
InChIKeyHEAIYFMYWFWHNH-UHFFFAOYSA-N
XLogP0.98
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
CID 168556105
8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid
CID 168557937
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
3-(3-fluoro-2-piperidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558086
1-(2-hydroxyethyl)-3-[(9-oxo-5-phenyl-10H-acridin-4-yl)amino]pyrrole-2,5-dione
CID 168556936
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561
3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559320
1-(2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]anilino]pyrrole-2,5-dione
CID 168556433
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
3-[(8-ethoxyquinolin-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558560

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557496) is 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cccc3c(Br)[nH]nc23)C(=O)N1CCO.
What is the InChIKey of 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is HEAIYFMYWFWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O3/c14-12-7-2-1-3-8(11(7)16-17-12)15-9-6-10(20)18(4-5-19)13(9)21/h1-3,6,15,19H,4-5H2,(H,16,17).
What are the key properties of 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 351.16 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).