2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione

C21H18FN3O3 — CID 168518119

IUPAC2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione
SMILESCCn1cc(COc2ccc(N3C(=O)c4ccccc4C3=O)cc2F)c(C)n1
InChIInChI=1S/C21H18FN3O3/c1-3-24-11-14(13(2)23-24)12-28-19-9-8-15(10-18(19)22)25-20(26)16-6-4-5-7-17(16)21(25)27/h4-11H,3,12H2,1-2H3
InChIKeyFMULRLMZYSPZMI-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione

2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione (PubChem CID 168518119) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione
PubChem CID168518119
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione
SMILESCCn1cc(COc2ccc(N3C(=O)c4ccccc4C3=O)cc2F)c(C)n1
InChIInChI=1S/C21H18FN3O3/c1-3-24-11-14(13(2)23-24)12-28-19-9-8-15(10-18(19)22)25-20(26)16-6-4-5-7-17(16)21(25)27/h4-11H,3,12H2,1-2H3
InChIKeyFMULRLMZYSPZMI-UHFFFAOYSA-N
XLogP3.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione (CID 168518119) is 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione is CCn1cc(COc2ccc(N3C(=O)c4ccccc4C3=O)cc2F)c(C)n1.
What is the InChIKey of 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione?
The InChIKey is FMULRLMZYSPZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-3-24-11-14(13(2)23-24)12-28-19-9-8-15(10-18(19)22)25-20(26)16-6-4-5-7-17(16)21(25)27/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione?
2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione has a molecular weight of 379.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluorophenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).