1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid

C17H13FN2O3 — CID 151205794

IUPAC1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1cnn2/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3/c1-23-16-13(17(21)22)6-7-15-14(16)10-19-20(15)9-8-11-2-4-12(18)5-3-11/h2-10H,1H3,(H,21,22)/b9-8+
InChIKeyNJGCQYYBCXILFY-CMDGGOBGSA-N
MW312.30 g/mol
LogP3.51
Rot. Bonds4

About 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid

1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid (PubChem CID 151205794) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid
PubChem CID151205794
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1cnn2/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3/c1-23-16-13(17(21)22)6-7-15-14(16)10-19-20(15)9-8-11-2-4-12(18)5-3-11/h2-10H,1H3,(H,21,22)/b9-8+
InChIKeyNJGCQYYBCXILFY-CMDGGOBGSA-N
XLogP3.51
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid?
The IUPAC name of 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid (CID 151205794) is 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid?
The canonical SMILES for 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid is COc1c(C(=O)O)ccc2c1cnn2/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid?
The InChIKey is NJGCQYYBCXILFY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-23-16-13(17(21)22)6-7-15-14(16)10-19-20(15)9-8-11-2-4-12(18)5-3-11/h2-10H,1H3,(H,21,22)/b9-8+.
What are the key properties of 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid?
1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid is sourced from PubChem (CID 151205794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).