3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C16H15BrN4O3 — CID 168556877

IUPAC3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCn1ncc(Br)c1-c1cccc(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C16H15BrN4O3/c1-20-15(12(17)9-18-20)10-3-2-4-11(7-10)19-13-8-14(23)21(5-6-22)16(13)24/h2-4,7-9,19,22H,5-6H2,1H3
InChIKeyMUYSULIXYVHIHW-UHFFFAOYSA-N
MW391.23 g/mol
LogP1.51
Rot. Bonds5

About 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556877) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556877
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCn1ncc(Br)c1-c1cccc(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C16H15BrN4O3/c1-20-15(12(17)9-18-20)10-3-2-4-11(7-10)19-13-8-14(23)21(5-6-22)16(13)24/h2-4,7-9,19,22H,5-6H2,1H3
InChIKeyMUYSULIXYVHIHW-UHFFFAOYSA-N
XLogP1.51
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 168557490
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione
CID 168560474
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558280
N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-fluoro-2-methylaniline
CID 10406197
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
3-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]prop-2-enoic acid
CID 168559932
1-(2-hydroxyethyl)-3-[3-(6-iodoimidazo[1,2-a]pyridin-2-yl)anilino]pyrrole-2,5-dione
CID 168557338
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556877) is 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cn1ncc(Br)c1-c1cccc(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is MUYSULIXYVHIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-20-15(12(17)9-18-20)10-3-2-4-11(7-10)19-13-8-14(23)21(5-6-22)16(13)24/h2-4,7-9,19,22H,5-6H2,1H3.
What are the key properties of 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 391.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).