1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid

C10H6BrFN2O2 — CID 130121228

IUPAC1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C10H6BrFN2O2/c11-8-3-7(1-2-9(8)12)14-5-6(4-13-14)10(15)16/h1-5H,(H,15,16)
InChIKeyHTSQKPPOOYGALJ-UHFFFAOYSA-N
MW285.07 g/mol
LogP2.47
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid

1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 130121228) has the molecular formula C10H6BrFN2O2 and a molecular weight of 285.07 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid
PubChem CID130121228
Molecular FormulaC10H6BrFN2O2
Molecular Weight285.07 g/mol
Exact Mass283.96
IUPAC Name1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C10H6BrFN2O2/c11-8-3-7(1-2-9(8)12)14-5-6(4-13-14)10(15)16/h1-5H,(H,15,16)
InChIKeyHTSQKPPOOYGALJ-UHFFFAOYSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.07
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid (CID 130121228) is 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is HTSQKPPOOYGALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN2O2/c11-8-3-7(1-2-9(8)12)14-5-6(4-13-14)10(15)16/h1-5H,(H,15,16).
What are the key properties of 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid?
1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 285.07 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130121228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).