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

C16H15BrN4O3 — CID 168559639

IUPAC3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Cn3cc(Br)cn3)cc2)C(=O)N1CCO
InChIInChI=1S/C16H15BrN4O3/c17-12-8-18-20(10-12)9-11-1-3-13(4-2-11)19-14-7-15(23)21(5-6-22)16(14)24/h1-4,7-8,10,19,22H,5-6,9H2
InChIKeyYBQVTURLUVKAJX-UHFFFAOYSA-N
MW391.23 g/mol
LogP1.35
Rot. Bonds6

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

3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559639) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559639
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Cn3cc(Br)cn3)cc2)C(=O)N1CCO
InChIInChI=1S/C16H15BrN4O3/c17-12-8-18-20(10-12)9-11-1-3-13(4-2-11)19-14-7-15(23)21(5-6-22)16(14)24/h1-4,7-8,10,19,22H,5-6,9H2
InChIKeyYBQVTURLUVKAJX-UHFFFAOYSA-N
XLogP1.35
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.35
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-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
N-[2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]acetamide
CID 168557400
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxymethyl)anilino]pyrrole-2,5-dione
CID 168558589
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559639) is 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(Cn3cc(Br)cn3)cc2)C(=O)N1CCO.
What is the InChIKey of 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is YBQVTURLUVKAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c17-12-8-18-20(10-12)9-11-1-3-13(4-2-11)19-14-7-15(23)21(5-6-22)16(14)24/h1-4,7-8,10,19,22H,5-6,9H2.
What are the key properties of 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 391.23 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).