2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one

C13H11F3N2O — CID 79193703

IUPAC2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESO=C1C2CCCCC2=NN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11F3N2O/c14-9-5-7(6-10(15)12(9)16)18-13(19)8-3-1-2-4-11(8)17-18/h5-6,8H,1-4H2
InChIKeyAYQMOBOAHSVBDE-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.00
Rot. Bonds1

About 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one

2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one (PubChem CID 79193703) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
PubChem CID79193703
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESO=C1C2CCCCC2=NN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11F3N2O/c14-9-5-7(6-10(15)12(9)16)18-13(19)8-3-1-2-4-11(8)17-18/h5-6,8H,1-4H2
InChIKeyAYQMOBOAHSVBDE-UHFFFAOYSA-N
XLogP3.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The IUPAC name of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one (CID 79193703) is 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one is O=C1C2CCCCC2=NN1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The InChIKey is AYQMOBOAHSVBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c14-9-5-7(6-10(15)12(9)16)18-13(19)8-3-1-2-4-11(8)17-18/h5-6,8H,1-4H2.
What are the key properties of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one?
2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one has a molecular weight of 268.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one is sourced from PubChem (CID 79193703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).