1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione

C16H18N4O3 — CID 168557884

IUPAC1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione
SMILESCC(C)n1ncc2cc(NC3=CC(=O)N(CCO)C3=O)ccc21
InChIInChI=1S/C16H18N4O3/c1-10(2)20-14-4-3-12(7-11(14)9-17-20)18-13-8-15(22)19(5-6-21)16(13)23/h3-4,7-10,18,21H,5-6H2,1-2H3
InChIKeyQQTSGMHJHMKOKC-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.27
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione (PubChem CID 168557884) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione
PubChem CID168557884
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione
SMILESCC(C)n1ncc2cc(NC3=CC(=O)N(CCO)C3=O)ccc21
InChIInChI=1S/C16H18N4O3/c1-10(2)20-14-4-3-12(7-11(14)9-17-20)18-13-8-15(22)19(5-6-21)16(13)23/h3-4,7-10,18,21H,5-6H2,1-2H3
InChIKeyQQTSGMHJHMKOKC-UHFFFAOYSA-N
XLogP1.27
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione (CID 168557884) is 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione is CC(C)n1ncc2cc(NC3=CC(=O)N(CCO)C3=O)ccc21.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione?
The InChIKey is QQTSGMHJHMKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(2)20-14-4-3-12(7-11(14)9-17-20)18-13-8-15(22)19(5-6-21)16(13)23/h3-4,7-10,18,21H,5-6H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione has a molecular weight of 314.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 168557884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).