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

C13H17F3N2O2 — CID 788044

IUPACpropan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O2/c1-8(2)20-11(19)7-18-10-6-4-3-5-9(10)12(17-18)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyGVOGRRJHRFGSQP-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.73
Rot. Bonds3

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

propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 788044) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID788044
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Namepropan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O2/c1-8(2)20-11(19)7-18-10-6-4-3-5-9(10)12(17-18)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyGVOGRRJHRFGSQP-UHFFFAOYSA-N
XLogP2.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 788044) is propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate is CC(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is GVOGRRJHRFGSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-8(2)20-11(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 propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 290.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 788044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).