3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one

C13H17F3N2O — CID 59224432

IUPAC3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one
SMILESCC(C)C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O/c1-8(2)11(19)7-18-10-6-4-3-5-9(10)12(17-18)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyZIEAPONZYMBAOH-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.01
Rot. Bonds3

About 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one

3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one (PubChem CID 59224432) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one
PubChem CID59224432
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one
SMILESCC(C)C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O/c1-8(2)11(19)7-18-10-6-4-3-5-9(10)12(17-18)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyZIEAPONZYMBAOH-UHFFFAOYSA-N
XLogP3.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one (CID 59224432) is 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one is CC(C)C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one?
The InChIKey is ZIEAPONZYMBAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)11(19)7-18-10-6-4-3-5-9(10)12(17-18)13(14,15)16/h8H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one?
3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one has a molecular weight of 274.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one is sourced from PubChem (CID 59224432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).