1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid

C17H10F6N2O2 — CID 11574601

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H10F6N2O2/c18-16(19,20)10-6-5-9(12(7-10)17(21,22)23)8-25-13-4-2-1-3-11(13)14(24-25)15(26)27/h1-7H,8H2,(H,26,27)
InChIKeyWKKXMHGRXDZIMS-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.82
Rot. Bonds3

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (PubChem CID 11574601) has the molecular formula C17H10F6N2O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
PubChem CID11574601
Molecular FormulaC17H10F6N2O2
Molecular Weight388.27 g/mol
Exact Mass388.06
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H10F6N2O2/c18-16(19,20)10-6-5-9(12(7-10)17(21,22)23)8-25-13-4-2-1-3-11(13)14(24-25)15(26)27/h1-7H,8H2,(H,26,27)
InChIKeyWKKXMHGRXDZIMS-UHFFFAOYSA-N
XLogP4.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (CID 11574601) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The InChIKey is WKKXMHGRXDZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O2/c18-16(19,20)10-6-5-9(12(7-10)17(21,22)23)8-25-13-4-2-1-3-11(13)14(24-25)15(26)27/h1-7H,8H2,(H,26,27).
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid has a molecular weight of 388.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 11574601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).