3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid

C16H11F3N2O3 — CID 141006598

IUPAC3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]nc(OCc3ccccc3)c2c1C(F)(F)F
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)13-10(15(22)23)6-7-11-12(13)14(21-20-11)24-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)(H,22,23)
InChIKeyQWGSHUMSJUDVFZ-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.86
Rot. Bonds4

About 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid

3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid (PubChem CID 141006598) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid
PubChem CID141006598
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]nc(OCc3ccccc3)c2c1C(F)(F)F
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)13-10(15(22)23)6-7-11-12(13)14(21-20-11)24-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)(H,22,23)
InChIKeyQWGSHUMSJUDVFZ-UHFFFAOYSA-N
XLogP3.86
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid (CID 141006598) is 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid is O=C(O)c1ccc2[nH]nc(OCc3ccccc3)c2c1C(F)(F)F.
What is the InChIKey of 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid?
The InChIKey is QWGSHUMSJUDVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c17-16(18,19)13-10(15(22)23)6-7-11-12(13)14(21-20-11)24-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)(H,22,23).
What are the key properties of 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid?
3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid has a molecular weight of 336.27 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 141006598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).