1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid

C23H16ClF3N2O3 — CID 71626129

IUPAC1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(cnn2Cc2cc(C(F)(F)F)ccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16ClF3N2O3/c24-19-5-1-14(2-6-19)13-32-21-8-4-18(23(25,26)27)10-17(21)12-29-20-7-3-15(22(30)31)9-16(20)11-28-29/h1-11H,12-13H2,(H,30,31)
InChIKeyNYPCTCJERUZLGI-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.03
Rot. Bonds6

About 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid

1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid (PubChem CID 71626129) has the molecular formula C23H16ClF3N2O3 and a molecular weight of 460.84 g/mol. Its IUPAC name is 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
PubChem CID71626129
Molecular FormulaC23H16ClF3N2O3
Molecular Weight460.84 g/mol
Exact Mass460.08
IUPAC Name1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(cnn2Cc2cc(C(F)(F)F)ccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16ClF3N2O3/c24-19-5-1-14(2-6-19)13-32-21-8-4-18(23(25,26)27)10-17(21)12-29-20-7-3-15(22(30)31)9-16(20)11-28-29/h1-11H,12-13H2,(H,30,31)
InChIKeyNYPCTCJERUZLGI-UHFFFAOYSA-N
XLogP6.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid (CID 71626129) is 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid is O=C(O)c1ccc2c(cnn2Cc2cc(C(F)(F)F)ccc2OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
The InChIKey is NYPCTCJERUZLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3/c24-19-5-1-14(2-6-19)13-32-21-8-4-18(23(25,26)27)10-17(21)12-29-20-7-3-15(22(30)31)9-16(20)11-28-29/h1-11H,12-13H2,(H,30,31).
What are the key properties of 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid has a molecular weight of 460.84 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid is sourced from PubChem (CID 71626129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).