4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid

C22H14ClF3N2O3 — CID 73295032

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1O
InChIInChI=1S/C22H14ClF3N2O3/c23-17-6-3-5-16(22(24,25)26)15(17)11-28-18-7-2-1-4-13(18)20(27-28)12-8-9-14(21(30)31)19(29)10-12/h1-10,29H,11H2,(H,30,31)
InChIKeyAFVOPYQPKVJNRT-UHFFFAOYSA-N
MW446.81 g/mol
LogP5.83
Rot. Bonds4

About 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid (PubChem CID 73295032) has the molecular formula C22H14ClF3N2O3 and a molecular weight of 446.81 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
PubChem CID73295032
Molecular FormulaC22H14ClF3N2O3
Molecular Weight446.81 g/mol
Exact Mass446.06
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1O
InChIInChI=1S/C22H14ClF3N2O3/c23-17-6-3-5-16(22(24,25)26)15(17)11-28-18-7-2-1-4-13(18)20(27-28)12-8-9-14(21(30)31)19(29)10-12/h1-10,29H,11H2,(H,30,31)
InChIKeyAFVOPYQPKVJNRT-UHFFFAOYSA-N
XLogP5.83
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid (CID 73295032) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1O.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid?
The InChIKey is AFVOPYQPKVJNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O3/c23-17-6-3-5-16(22(24,25)26)15(17)11-28-18-7-2-1-4-13(18)20(27-28)12-8-9-14(21(30)31)19(29)10-12/h1-10,29H,11H2,(H,30,31).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid has a molecular weight of 446.81 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 73295032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).