5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid

C11H9BrN2O2 — CID 114896062

IUPAC5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
SMILESCc1ccn(-c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C11H9BrN2O2/c1-7-4-5-14(13-7)10-3-2-8(12)6-9(10)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyXWOPYWCZTYYWLI-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.64
Rot. Bonds2

About 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid

5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid (PubChem CID 114896062) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
PubChem CID114896062
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
SMILESCc1ccn(-c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C11H9BrN2O2/c1-7-4-5-14(13-7)10-3-2-8(12)6-9(10)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyXWOPYWCZTYYWLI-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid (CID 114896062) is 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid is Cc1ccn(-c2ccc(Br)cc2C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid?
The InChIKey is XWOPYWCZTYYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-7-4-5-14(13-7)10-3-2-8(12)6-9(10)11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid?
5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid has a molecular weight of 281.11 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 114896062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).