4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid

C28H19F3N2O2 — CID 11511178

IUPAC4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-8-4-7-23-25(24)32-33(17-18-5-2-1-3-6-18)26(23)21-13-9-19(10-14-21)20-11-15-22(16-12-20)27(34)35/h1-16H,17H2,(H,34,35)
InChIKeyHNBQMWAZVLETQN-UHFFFAOYSA-N
MW472.47 g/mol
LogP7.14
Rot. Bonds5

About 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid

4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid (PubChem CID 11511178) has the molecular formula C28H19F3N2O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid
PubChem CID11511178
Molecular FormulaC28H19F3N2O2
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Name4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-8-4-7-23-25(24)32-33(17-18-5-2-1-3-6-18)26(23)21-13-9-19(10-14-21)20-11-15-22(16-12-20)27(34)35/h1-16H,17H2,(H,34,35)
InChIKeyHNBQMWAZVLETQN-UHFFFAOYSA-N
XLogP7.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-3-(4'-ethoxycarbonylphenyl)indazole
CID 10132921
Xinidamine
CID 68675
4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10364473
4-(1-Benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10458303
Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120782
Ethyl 4-(1-ethylindazol-3-yl)benzoate
CID 44451602
1-(4-Fluorobenzyl)-1H-indazole-3-carboxylic acid
CID 206430
4-(2,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10387105
2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-carboxylic acid
CID 44441314
Ethyl 4-(1-butylindazol-3-yl)benzoate
CID 44451549
Ethyl 4-(1-propan-2-ylindazol-3-yl)benzoate
CID 44451578
Ethyl 4-(1-propylindazol-3-yl)benzoate
CID 44451600

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid (CID 11511178) is 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid?
The InChIKey is HNBQMWAZVLETQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O2/c29-28(30,31)24-8-4-7-23-25(24)32-33(17-18-5-2-1-3-6-18)26(23)21-13-9-19(10-14-21)20-11-15-22(16-12-20)27(34)35/h1-16H,17H2,(H,34,35).
What are the key properties of 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid?
4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid has a molecular weight of 472.47 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 11511178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).