tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate

C14H17F3N2O3 — CID 71186766

IUPACtert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O
InChIInChI=1S/C14H17F3N2O3/c1-13(2,3)22-10(21)7-19-8-5-4-6-9(20)11(8)12(18-19)14(15,16)17/h4-7H2,1-3H3
InChIKeyVQBJJXROPGQIBZ-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate

tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (PubChem CID 71186766) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
PubChem CID71186766
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nametert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O
InChIInChI=1S/C14H17F3N2O3/c1-13(2,3)22-10(21)7-19-8-5-4-6-9(20)11(8)12(18-19)14(15,16)17/h4-7H2,1-3H3
InChIKeyVQBJJXROPGQIBZ-UHFFFAOYSA-N
XLogP2.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Hydroxyethyl)-3-Methyl-6,7-Dihydro-5~{h}-Indazol-4-One
CID 660882
ethyl (3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetate
CID 950072
methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
methylethyl 2-[3-(trifluoromethyl)-1H-4,5,6,7-tetrahydroindazolyl]acetate
CID 788044
1,3-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 14126679
2,3-dimethyl-6,7-dihydro-5H-indazol-4-one
CID 68059397
2-(3,6-Trimethyl-4-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetic acid
CID 54613715
1,2-Diethyl-3,6,6-trimethyl-5,7-dihydroindazol-1-ium-4-one;iodide
CID 3539873
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
3-(2-Cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
CID 22732646
3-(2-Cyclopentylethyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
CID 22732886
1,6,6-Trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one
CID 46899840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (CID 71186766) is tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O.
What is the InChIKey of tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The InChIKey is VQBJJXROPGQIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-13(2,3)22-10(21)7-19-8-5-4-6-9(20)11(8)12(18-19)14(15,16)17/h4-7H2,1-3H3.
What are the key properties of tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate has a molecular weight of 318.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is sourced from PubChem (CID 71186766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).