1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid

C20H19F3N2O3 — CID 71626449

IUPAC1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(C(F)(F)F)c(Cn2ncc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C20H19F3N2O3/c1-12(2)11-28-16-4-5-17(20(21,22)23)15(8-16)10-25-18-6-3-13(19(26)27)7-14(18)9-24-25/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeyZTAJTWHYMLIKOA-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.84
Rot. Bonds6

About 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid

1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid (PubChem CID 71626449) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
PubChem CID71626449
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(C(F)(F)F)c(Cn2ncc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C20H19F3N2O3/c1-12(2)11-28-16-4-5-17(20(21,22)23)15(8-16)10-25-18-6-3-13(19(26)27)7-14(18)9-24-25/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeyZTAJTWHYMLIKOA-UHFFFAOYSA-N
XLogP4.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid (CID 71626449) is 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid is CC(C)COc1ccc(C(F)(F)F)c(Cn2ncc3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
The InChIKey is ZTAJTWHYMLIKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-12(2)11-28-16-4-5-17(20(21,22)23)15(8-16)10-25-18-6-3-13(19(26)27)7-14(18)9-24-25/h3-9,12H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid?
1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid has a molecular weight of 392.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid is sourced from PubChem (CID 71626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).