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

C22H15F5N2O3 — CID 122454747

IUPAC3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(F)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H15F5N2O3/c23-15-6-3-5-14(22(25,26)27)18(15)20(30)29-17-7-2-1-4-13(17)19(28-29)12-9-8-11(21(31)32)10-16(12)24/h3,5-6,8-10H,1-2,4,7H2,(H,31,32)
InChIKeyQSIPRUGLAMKZPZ-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.11
Rot. Bonds3

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

3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid (PubChem CID 122454747) has the molecular formula C22H15F5N2O3 and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
PubChem CID122454747
Molecular FormulaC22H15F5N2O3
Molecular Weight450.36 g/mol
Exact Mass450.10
IUPAC Name3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(F)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H15F5N2O3/c23-15-6-3-5-14(22(25,26)27)18(15)20(30)29-17-7-2-1-4-13(17)19(28-29)12-9-8-11(21(31)32)10-16(12)24/h3,5-6,8-10H,1-2,4,7H2,(H,31,32)
InChIKeyQSIPRUGLAMKZPZ-UHFFFAOYSA-N
XLogP5.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid (CID 122454747) is 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(F)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The InChIKey is QSIPRUGLAMKZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N2O3/c23-15-6-3-5-14(22(25,26)27)18(15)20(30)29-17-7-2-1-4-13(17)19(28-29)12-9-8-11(21(31)32)10-16(12)24/h3,5-6,8-10H,1-2,4,7H2,(H,31,32).
What are the key properties of 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid has a molecular weight of 450.36 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid is sourced from PubChem (CID 122454747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).