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

C16H15FN4O3 — CID 168559842

IUPAC3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1cnn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2F)c1
InChIInChI=1S/C16H15FN4O3/c1-10-8-18-21(9-10)14-3-2-11(6-12(14)17)19-13-7-15(23)20(4-5-22)16(13)24/h2-3,6-9,19,22H,4-5H2,1H3
InChIKeyIBAAMZWHACXHBP-UHFFFAOYSA-N
MW330.32 g/mol
LogP0.98
Rot. Bonds5

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

3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559842) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559842
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1cnn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2F)c1
InChIInChI=1S/C16H15FN4O3/c1-10-8-18-21(9-10)14-3-2-11(6-12(14)17)19-13-7-15(23)20(4-5-22)16(13)24/h2-3,6-9,19,22H,4-5H2,1H3
InChIKeyIBAAMZWHACXHBP-UHFFFAOYSA-N
XLogP0.98
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.98
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 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559842) is 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1cnn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2F)c1.
What is the InChIKey of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is IBAAMZWHACXHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-10-8-18-21(9-10)14-3-2-11(6-12(14)17)19-13-7-15(23)20(4-5-22)16(13)24/h2-3,6-9,19,22H,4-5H2,1H3.
What are the key properties of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 330.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).