1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid

C16H11F3N2O3 — CID 135363266

IUPAC1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid
SMILESO=C(O)c1cccc2cnn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)24-12-6-4-10(5-7-12)9-21-14-11(8-20-21)2-1-3-13(14)15(22)23/h1-8H,9H2,(H,22,23)
InChIKeySTTTVTLMFYBUMF-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.68
Rot. Bonds4

About 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid

1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid (PubChem CID 135363266) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid
PubChem CID135363266
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid
SMILESO=C(O)c1cccc2cnn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)24-12-6-4-10(5-7-12)9-21-14-11(8-20-21)2-1-3-13(14)15(22)23/h1-8H,9H2,(H,22,23)
InChIKeySTTTVTLMFYBUMF-UHFFFAOYSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid (CID 135363266) is 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid is O=C(O)c1cccc2cnn(Cc3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid?
The InChIKey is STTTVTLMFYBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c17-16(18,19)24-12-6-4-10(5-7-12)9-21-14-11(8-20-21)2-1-3-13(14)15(22)23/h1-8H,9H2,(H,22,23).
What are the key properties of 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid?
1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid has a molecular weight of 336.27 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid is sourced from PubChem (CID 135363266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).