1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid

C11H6BrN3O2 — CID 114907014

IUPAC1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(Br)cc1-n1cc(C(=O)O)cn1
InChIInChI=1S/C11H6BrN3O2/c12-9-2-1-7(4-13)10(3-9)15-6-8(5-14-15)11(16)17/h1-3,5-6H,(H,16,17)
InChIKeyDEJIFKYLWXWXRP-UHFFFAOYSA-N
MW292.09 g/mol
LogP2.20
Rot. Bonds2

About 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid

1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid (PubChem CID 114907014) has the molecular formula C11H6BrN3O2 and a molecular weight of 292.09 g/mol. Its IUPAC name is 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid
PubChem CID114907014
Molecular FormulaC11H6BrN3O2
Molecular Weight292.09 g/mol
Exact Mass290.96
IUPAC Name1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(Br)cc1-n1cc(C(=O)O)cn1
InChIInChI=1S/C11H6BrN3O2/c12-9-2-1-7(4-13)10(3-9)15-6-8(5-14-15)11(16)17/h1-3,5-6H,(H,16,17)
InChIKeyDEJIFKYLWXWXRP-UHFFFAOYSA-N
XLogP2.20
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid (CID 114907014) is 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid is N#Cc1ccc(Br)cc1-n1cc(C(=O)O)cn1.
What is the InChIKey of 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid?
The InChIKey is DEJIFKYLWXWXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2/c12-9-2-1-7(4-13)10(3-9)15-6-8(5-14-15)11(16)17/h1-3,5-6H,(H,16,17).
What are the key properties of 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid?
1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid has a molecular weight of 292.09 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 114907014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).