3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione

C21H15FN4O4 — CID 16584195

IUPAC3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione
SMILESCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1C1CC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C21H15FN4O4/c1-11-18(14-10-17(27)25(19(14)28)13-6-4-5-12(22)9-13)20(29)26(24-11)21-23-15-7-2-3-8-16(15)30-21/h2-9,14,24H,10H2,1H3
InChIKeyVGUZZABTBAPOCD-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.80
Rot. Bonds3

About 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione

3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 16584195) has the molecular formula C21H15FN4O4 and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID16584195
Molecular FormulaC21H15FN4O4
Molecular Weight406.37 g/mol
Exact Mass406.11
IUPAC Name3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione
SMILESCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1C1CC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C21H15FN4O4/c1-11-18(14-10-17(27)25(19(14)28)13-6-4-5-12(22)9-13)20(29)26(24-11)21-23-15-7-2-3-8-16(15)30-21/h2-9,14,24H,10H2,1H3
InChIKeyVGUZZABTBAPOCD-UHFFFAOYSA-N
XLogP2.80
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione (CID 16584195) is 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione is Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1C1CC(=O)N(c2cccc(F)c2)C1=O.
What is the InChIKey of 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is VGUZZABTBAPOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4/c1-11-18(14-10-17(27)25(19(14)28)13-6-4-5-12(22)9-13)20(29)26(24-11)21-23-15-7-2-3-8-16(15)30-21/h2-9,14,24H,10H2,1H3.
What are the key properties of 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione?
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 406.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 16584195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).