3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid

C11H9BrN2O2 — CID 84617491

IUPAC3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(CBr)n2)c1
InChIInChI=1S/C11H9BrN2O2/c12-7-9-4-5-14(13-9)10-3-1-2-8(6-10)11(15)16/h1-6H,7H2,(H,15,16)
InChIKeyFJKWJYIWFVMKRM-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.47
Rot. Bonds3

About 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid

3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid (PubChem CID 84617491) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid
PubChem CID84617491
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(CBr)n2)c1
InChIInChI=1S/C11H9BrN2O2/c12-7-9-4-5-14(13-9)10-3-1-2-8(6-10)11(15)16/h1-6H,7H2,(H,15,16)
InChIKeyFJKWJYIWFVMKRM-UHFFFAOYSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
CID 84617522
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
2-[1-(3-methoxyphenyl)pyrazol-3-yl]acetic acid
CID 82390451
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-(3,5-diethylpyrazol-1-yl)benzoic acid
CID 82695411
N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 51105926
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid
CID 84615132
3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid
CID 58156745
3-fluoro-N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 146122234
3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
CID 91035591

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid (CID 84617491) is 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2ccc(CBr)n2)c1.
What is the InChIKey of 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is FJKWJYIWFVMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-7-9-4-5-14(13-9)10-3-1-2-8(6-10)11(15)16/h1-6H,7H2,(H,15,16).
What are the key properties of 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid?
3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 281.11 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 84617491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).