2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione

C19H12F3N3O2 — CID 58548859

IUPAC2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione
SMILESC=CCn1nc(N2C(=O)c3ccccc3C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H12F3N3O2/c1-2-9-24-15-8-7-11(19(20,21)22)10-14(15)16(23-24)25-17(26)12-5-3-4-6-13(12)18(25)27/h2-8,10H,1,9H2
InChIKeyHJEHFPLSXBGJEB-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.04
Rot. Bonds3

About 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione

2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione (PubChem CID 58548859) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione
PubChem CID58548859
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione
SMILESC=CCn1nc(N2C(=O)c3ccccc3C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H12F3N3O2/c1-2-9-24-15-8-7-11(19(20,21)22)10-14(15)16(23-24)25-17(26)12-5-3-4-6-13(12)18(25)27/h2-8,10H,1,9H2
InChIKeyHJEHFPLSXBGJEB-UHFFFAOYSA-N
XLogP4.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione (CID 58548859) is 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione is C=CCn1nc(N2C(=O)c3ccccc3C2=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione?
The InChIKey is HJEHFPLSXBGJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c1-2-9-24-15-8-7-11(19(20,21)22)10-14(15)16(23-24)25-17(26)12-5-3-4-6-13(12)18(25)27/h2-8,10H,1,9H2.
What are the key properties of 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione?
2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione has a molecular weight of 371.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 58548859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).