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

C12H15F3N2O2 — CID 71186980

IUPAC2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c1-2-8(11(18)19)17-9-6-4-3-5-7(9)10(16-17)12(13,14)15/h8H,2-6H2,1H3,(H,18,19)
InChIKeyQDUAVVOXIDSAME-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.82
Rot. Bonds3

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

2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid (PubChem CID 71186980) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
PubChem CID71186980
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c1-2-8(11(18)19)17-9-6-4-3-5-7(9)10(16-17)12(13,14)15/h8H,2-6H2,1H3,(H,18,19)
InChIKeyQDUAVVOXIDSAME-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid 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-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid (CID 71186980) is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The InChIKey is QDUAVVOXIDSAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-8(11(18)19)17-9-6-4-3-5-7(9)10(16-17)12(13,14)15/h8H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid is sourced from PubChem (CID 71186980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).