3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile

C15H9BrFN3O — CID 59299277

IUPAC3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile
SMILESN#Cc1cccc2c(Cc3ccc(Br)c(O)c3F)[nH]nc12
InChIInChI=1S/C15H9BrFN3O/c16-11-5-4-8(13(17)15(11)21)6-12-10-3-1-2-9(7-18)14(10)20-19-12/h1-5,21H,6H2,(H,19,20)
InChIKeyBOMNKCLYTOALEZ-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.63
Rot. Bonds2

About 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile

3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile (PubChem CID 59299277) has the molecular formula C15H9BrFN3O and a molecular weight of 346.16 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile
PubChem CID59299277
Molecular FormulaC15H9BrFN3O
Molecular Weight346.16 g/mol
Exact Mass344.99
IUPAC Name3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile
SMILESN#Cc1cccc2c(Cc3ccc(Br)c(O)c3F)[nH]nc12
InChIInChI=1S/C15H9BrFN3O/c16-11-5-4-8(13(17)15(11)21)6-12-10-3-1-2-9(7-18)14(10)20-19-12/h1-5,21H,6H2,(H,19,20)
InChIKeyBOMNKCLYTOALEZ-UHFFFAOYSA-N
XLogP3.63
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile?
The IUPAC name of 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile (CID 59299277) is 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile.
What is the SMILES notation for 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile?
The canonical SMILES for 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile is N#Cc1cccc2c(Cc3ccc(Br)c(O)c3F)[nH]nc12.
What is the InChIKey of 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile?
The InChIKey is BOMNKCLYTOALEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3O/c16-11-5-4-8(13(17)15(11)21)6-12-10-3-1-2-9(7-18)14(10)20-19-12/h1-5,21H,6H2,(H,19,20).
What are the key properties of 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile?
3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile has a molecular weight of 346.16 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluoro-3-hydroxyphenyl)methyl]-2H-indazole-7-carbonitrile is sourced from PubChem (CID 59299277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).