1H-pyrazole

• ChemBase ID: 2475
• Molecular Formular: C3H4N2
• Molecular Mass: 68.07726
• Monoisotopic Mass: 68.03744814
• SMILES: [nH]1cccn1
• Canonical SMILES: c1ccn[nH]1
• InChI: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
• InChIKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole
• IUPAC Traditional name: pyrazole
• Synonyms: 1H-Pyrazole 99%; Pyrazole; 1H-pyrazole; 1,2-Diazole; Pyrazole; 1H-Pyrazole; 1,2-二氮唑; 吡唑; 1H-吡唑

Database IDs

• CAS Number: 288-13-1
• EC Number: 206-017-1
• MDL Number: MFCD00005234
• Beilstein Number: 103775
• Merck Index: 147960
• PubChem SID: 46505905; 160965925; 24898689; 24888013
• PubChem CID: 1048
• CHEBI ID: 17241
• CHEMBL: 15967
• Chemspider ID: 1019
• DrugBank ID: DB02757
• KEGG ID: C00481
• Wikipedia Title: Pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755493
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27722752
• LogD (pH = 7.4): 0.27742726
• Log P: 0.27742982
• Molar Refractivity: 19.7454 cm^3
• Polarizability: 7.1360936 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: 0.85
• Solubility (Water): 4.84e+02 g/l

PROPERTIES

Physical Property

• Solubility: 19.4 mg/mL at 25 oC [BEILSTEIN]
• Melting Point: 66-70 °C; 66-70°C; 67-70 °C(lit.); 67-70°C
• Boiling Point: 186-188 °C; 186-188 °C(lit.); 186-188°C; 186-188°C
• Hydrophobicity(logP): 0.26 [HANSCH,C ET AL. (1995)]
• pKa: 14.0
• pKb: 2.5

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; Hygroscopic
• RTECS: UQ4900000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38-52; 22-36/37/38-62; R:22
• Safety Statements: 26-36/37; 26-36/37-61; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H361; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C3H4N2

DETAILS

MP Biomedicals - 05217960

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151981

Bifunctional catalyst useful in peptide synthesis.

DrugBank - DB02757

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - P56607

Packaging
25, 100 g in poly bottle
5 g in glass bottle
Application
Used as a ligand to prepare organometallic compounds.1,2

REFERENCES

• Forms a complex with Pyridinium chlorochromate, A11752, which allows the selective oxidation of allylic alcohols in the presence of non-allylic alcohols: Lipids, 19, 550 (1984).
• Can be protected on nitrogen by hydroxymethylation with paraformaldehyde, permitting 3-lithiation with t-BuLi: Tetrahedron, 45, 4253 (1989).