2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione

C19H14FN3O3 — CID 168518594

IUPAC2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione
SMILESCn1nccc1COc1ccc(N2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C19H14FN3O3/c1-22-13(8-9-21-22)11-26-17-7-6-12(10-16(17)20)23-18(24)14-4-2-3-5-15(14)19(23)25/h2-10H,11H2,1H3
InChIKeyNIWBMVMZWYIMDP-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.94
Rot. Bonds4

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

2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione (PubChem CID 168518594) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione
PubChem CID168518594
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione
SMILESCn1nccc1COc1ccc(N2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C19H14FN3O3/c1-22-13(8-9-21-22)11-26-17-7-6-12(10-16(17)20)23-18(24)14-4-2-3-5-15(14)19(23)25/h2-10H,11H2,1H3
InChIKeyNIWBMVMZWYIMDP-UHFFFAOYSA-N
XLogP2.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.94
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-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione (CID 168518594) is 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione is Cn1nccc1COc1ccc(N2C(=O)c3ccccc3C2=O)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione?
The InChIKey is NIWBMVMZWYIMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-22-13(8-9-21-22)11-26-17-7-6-12(10-16(17)20)23-18(24)14-4-2-3-5-15(14)19(23)25/h2-10H,11H2,1H3.
What are the key properties of 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione?
2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione has a molecular weight of 351.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).