2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one

C15H13F3N2O — CID 166627167

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2nn(Cc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)11-4-1-3-10(7-11)8-20-9-12-13(19-20)5-2-6-14(12)21/h1,3-4,7,9H,2,5-6,8H2
InChIKeyYRDLCFHQJIZIRV-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.47
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one

2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 166627167) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one
PubChem CID166627167
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2nn(Cc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)11-4-1-3-10(7-11)8-20-9-12-13(19-20)5-2-6-14(12)21/h1,3-4,7,9H,2,5-6,8H2
InChIKeyYRDLCFHQJIZIRV-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one (CID 166627167) is 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one is O=C1CCCc2nn(Cc3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YRDLCFHQJIZIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)11-4-1-3-10(7-11)8-20-9-12-13(19-20)5-2-6-14(12)21/h1,3-4,7,9H,2,5-6,8H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 294.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 166627167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).