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

C11H13F3N2O2 — CID 788041

IUPACmethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C11H13F3N2O2/c1-18-9(17)6-16-8-5-3-2-4-7(8)10(15-16)11(12,13)14/h2-6H2,1H3
InChIKeyXEWXUSDUHJVSBU-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.95
Rot. Bonds2

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

methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 788041) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID788041
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Namemethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C11H13F3N2O2/c1-18-9(17)6-16-8-5-3-2-4-7(8)10(15-16)11(12,13)14/h2-6H2,1H3
InChIKeyXEWXUSDUHJVSBU-UHFFFAOYSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
CID 788039
2-(3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta(c)pyrazol-1-yl)acetic acid
CID 648619
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 788042
propan-2-yl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788044
1-(morpholin-4-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethanone
CID 807830
Methyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788045
Ethyl 2-(3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186870
2-(3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
CID 165740424
1-Methylethyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788047
N-(2-methoxyethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 3136364
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]butanoic acid
CID 25247665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 788041) is methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate is COC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is XEWXUSDUHJVSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-18-9(17)6-16-8-5-3-2-4-7(8)10(15-16)11(12,13)14/h2-6H2,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 262.23 g/mol, XLogP of 1.95, 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)-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 788041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).