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

C14H19F3N2O2 — CID 175271725

IUPAC[2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-9(20)21-13(2,3)8-19-11-7-5-4-6-10(11)12(18-19)14(15,16)17/h4-8H2,1-3H3
InChIKeyFFTSHUWSUCSTCR-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.12
Rot. Bonds3

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

[2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate (PubChem CID 175271725) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate
PubChem CID175271725
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name[2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-9(20)21-13(2,3)8-19-11-7-5-4-6-10(11)12(18-19)14(15,16)17/h4-8H2,1-3H3
InChIKeyFFTSHUWSUCSTCR-UHFFFAOYSA-N
XLogP3.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate (CID 175271725) is [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate is CC(=O)OC(C)(C)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate?
The InChIKey is FFTSHUWSUCSTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-9(20)21-13(2,3)8-19-11-7-5-4-6-10(11)12(18-19)14(15,16)17/h4-8H2,1-3H3.
What are the key properties of [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate?
[2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate has a molecular weight of 304.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 175271725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).