3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid

C17H12F2N2O3 — CID 68936436

IUPAC3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc(F)cc3F)c12
InChIInChI=1S/C17H12F2N2O3/c1-24-16-11(17(22)23)5-7-14-15(16)13(20-21-14)6-3-9-2-4-10(18)8-12(9)19/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyGCSFTHIURBTSDD-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.72
Rot. Bonds4

About 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid

3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (PubChem CID 68936436) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
PubChem CID68936436
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc(F)cc3F)c12
InChIInChI=1S/C17H12F2N2O3/c1-24-16-11(17(22)23)5-7-14-15(16)13(20-21-14)6-3-9-2-4-10(18)8-12(9)19/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyGCSFTHIURBTSDD-UHFFFAOYSA-N
XLogP3.72
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (CID 68936436) is 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is COc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc(F)cc3F)c12.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The InChIKey is GCSFTHIURBTSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c1-24-16-11(17(22)23)5-7-14-15(16)13(20-21-14)6-3-9-2-4-10(18)8-12(9)19/h2-8H,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid has a molecular weight of 330.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 68936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).