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

C20H19F3N2O4 — CID 71626191

IUPAC1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(OC(F)(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H19F3N2O4/c1-12(2)11-28-18-6-4-16(29-20(21,22)23)8-15(18)10-25-17-5-3-13(19(26)27)7-14(17)9-24-25/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeyVRMQVGPKTSSNIQ-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.72
Rot. Bonds7

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

1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid (PubChem CID 71626191) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid
PubChem CID71626191
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(OC(F)(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H19F3N2O4/c1-12(2)11-28-18-6-4-16(29-20(21,22)23)8-15(18)10-25-17-5-3-13(19(26)27)7-14(17)9-24-25/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeyVRMQVGPKTSSNIQ-UHFFFAOYSA-N
XLogP4.72
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid (CID 71626191) is 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid is CC(C)COc1ccc(OC(F)(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid?
The InChIKey is VRMQVGPKTSSNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-12(2)11-28-18-6-4-16(29-20(21,22)23)8-15(18)10-25-17-5-3-13(19(26)27)7-14(17)9-24-25/h3-9,12H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid?
1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid has a molecular weight of 408.38 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]indazole-5-carboxylic acid is sourced from PubChem (CID 71626191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).