methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate

C13H15F3N2O2 — CID 90162716

IUPACmethyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21CC1
InChIInChI=1S/C13H15F3N2O2/c1-20-9(19)7-18-8-3-2-4-12(5-6-12)10(8)11(17-18)13(14,15)16/h2-7H2,1H3
InChIKeyCWWQCCURUIIXSJ-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.44
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate

methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate (PubChem CID 90162716) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate
PubChem CID90162716
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Namemethyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21CC1
InChIInChI=1S/C13H15F3N2O2/c1-20-9(19)7-18-8-3-2-4-12(5-6-12)10(8)11(17-18)13(14,15)16/h2-7H2,1H3
InChIKeyCWWQCCURUIIXSJ-UHFFFAOYSA-N
XLogP2.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate (CID 90162716) is methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate is COC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21CC1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate?
The InChIKey is CWWQCCURUIIXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-20-9(19)7-18-8-3-2-4-12(5-6-12)10(8)11(17-18)13(14,15)16/h2-7H2,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate?
methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate has a molecular weight of 288.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]acetate is sourced from PubChem (CID 90162716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).