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

C15H13F3N2O2 — CID 891860

IUPAC4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)13-11-3-1-2-4-12(11)20(19-13)10-7-5-9(6-8-10)14(21)22/h5-8H,1-4H2,(H,21,22)
InChIKeyHDAMKETZPRJTAX-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.47
Rot. Bonds2

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

4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (PubChem CID 891860) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
PubChem CID891860
Molecular FormulaC15H13F3N2O2
Molecular Weight310.27 g/mol
Exact Mass310.09
IUPAC Name4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)13-11-3-1-2-4-12(11)20(19-13)10-7-5-9(6-8-10)14(21)22/h5-8H,1-4H2,(H,21,22)
InChIKeyHDAMKETZPRJTAX-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (CID 891860) is 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The InChIKey is HDAMKETZPRJTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)13-11-3-1-2-4-12(11)20(19-13)10-7-5-9(6-8-10)14(21)22/h5-8H,1-4H2,(H,21,22).
What are the key properties of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid has a molecular weight of 310.27 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is sourced from PubChem (CID 891860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).