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

C22H16ClF3N2O3 — CID 122184173

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H16ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)19-14-4-1-2-7-17(14)28(27-19)13-10-8-12(9-11-13)21(30)31/h3,5-6,8-11H,1-2,4,7H2,(H,30,31)
InChIKeyUQDDFGJSMMIHQD-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.35
Rot. Bonds4

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

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (PubChem CID 122184173) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
PubChem CID122184173
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H16ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)19-14-4-1-2-7-17(14)28(27-19)13-10-8-12(9-11-13)21(30)31/h3,5-6,8-11H,1-2,4,7H2,(H,30,31)
InChIKeyUQDDFGJSMMIHQD-UHFFFAOYSA-N
XLogP5.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (CID 122184173) is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The InChIKey is UQDDFGJSMMIHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)19-14-4-1-2-7-17(14)28(27-19)13-10-8-12(9-11-13)21(30)31/h3,5-6,8-11H,1-2,4,7H2,(H,30,31).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid has a molecular weight of 448.83 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is sourced from PubChem (CID 122184173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).