Description

1-Benzyl-1H-pyrazole-4-carboxylic acid (CAS No. 401647-24-3) is a high-purity organic compound with the molecular formula C₁₁H₁₀N₂O₂. This heterocyclic carboxylic acid features a benzyl-substituted pyrazole core, making it a valuable intermediate in pharmaceutical and agrochemical research. Its IUPAC name is 1-benzylpyrazole-4-carboxylic acid, and it is characterized by excellent stability under standard laboratory conditions. Available in white to off-white crystalline powder form, this compound is rigorously tested for purity (typically ≥95% by HPLC) and is packaged under inert gas to ensure long-term stability. Ideal for use in medicinal chemistry, ligand synthesis, and as a building block for more complex molecules.

Properties

• CAS Number: 401647-24-3
• Complexity: 227
• IUPAC Name: 1-benzylpyrazole-4-carboxylic acid
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)
• InChI Key: KGDOHXYALMXHLF-UHFFFAOYSA-N
• Exact Mass: 202.074227566
• Molecular Formula: C11H10N2O2
• Molecular Weight: 202.21
• SMILES: C1=CC=C(C=C1)CN2C=C(C=N2)C(=O)O
• Topological: 55.1
• Monoisotopic Mass: 202.074227566
• Synonyms: 1-Benzyl-1H-pyrazole-4-carboxylic acid, 401647-24-3, DTXSID80424341, DTXCID10375175, 800-584-4, 1-benzylpyrazole-4-carboxylic acid, MFCD05864591, W3U, SCHEMBL553830, KGDOHXYALMXHLF-UHFFFAOYSA-N, ALBB-000150, 1-Benzyl pyrazole 4-carboxylic acid, BBL016269, SBB009665, STK350146, AKOS000206940, AS-5724, BP-11209, SY079436, DB-028272, CS-0060527, ST45134341, EN300-14396, Z104341182

Application

1-Benzyl-1H-pyrazole-4-carboxylic acid is widely utilized as a key intermediate in the synthesis of biologically active compounds, particularly in drug discovery and development. Its pyrazole-carboxylic acid moiety makes it suitable for metal-organic framework (MOF) construction and coordination chemistry applications. Researchers also employ this compound in the design of enzyme inhibitors and receptor modulators due to its versatile reactivity. It serves as a precursor for functionalized pyrazole derivatives in agrochemical and material science research.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (50%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (50%)

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