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

C23H19F3N2O4 — CID 149361811

IUPAC2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
SMILESCc1cccc(C(F)(F)F)c1C(=O)n1nc(-c2ccc(C(=O)O)c(O)c2)c2c1CCCC2
InChIInChI=1S/C23H19F3N2O4/c1-12-5-4-7-16(23(24,25)26)19(12)21(30)28-17-8-3-2-6-14(17)20(27-28)13-9-10-15(22(31)32)18(29)11-13/h4-5,7,9-11,29H,2-3,6,8H2,1H3,(H,31,32)
InChIKeyYIBAVMSYWQIXFH-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.85
Rot. Bonds3

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

2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid (PubChem CID 149361811) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
PubChem CID149361811
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
SMILESCc1cccc(C(F)(F)F)c1C(=O)n1nc(-c2ccc(C(=O)O)c(O)c2)c2c1CCCC2
InChIInChI=1S/C23H19F3N2O4/c1-12-5-4-7-16(23(24,25)26)19(12)21(30)28-17-8-3-2-6-14(17)20(27-28)13-9-10-15(22(31)32)18(29)11-13/h4-5,7,9-11,29H,2-3,6,8H2,1H3,(H,31,32)
InChIKeyYIBAVMSYWQIXFH-UHFFFAOYSA-N
XLogP4.85
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid (CID 149361811) is 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid is Cc1cccc(C(F)(F)F)c1C(=O)n1nc(-c2ccc(C(=O)O)c(O)c2)c2c1CCCC2.
What is the InChIKey of 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The InChIKey is YIBAVMSYWQIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-12-5-4-7-16(23(24,25)26)19(12)21(30)28-17-8-3-2-6-14(17)20(27-28)13-9-10-15(22(31)32)18(29)11-13/h4-5,7,9-11,29H,2-3,6,8H2,1H3,(H,31,32).
What are the key properties of 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid has a molecular weight of 444.41 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid is sourced from PubChem (CID 149361811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).