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Substance Name: Pyrazole
RN: 288-13-1
UNII: 3QD5KJZ7ZJ
InChIKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N

Classification Codes

  • Enzyme Inhibitors
  • Reproductive Effect

Molecular Formula

  • C3-H4-N2

Molecular Weight

  • 68.0786
 
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Names and Synonyms

Name of Substance

  • Pyrazole

Synonyms

  • 1,2-Diazole
  • AI3-60151
  • EC 206-017-1
  • EINECS 206-017-1
  • NSC 45410
  • Pyrazole
  • UNII-3QD5KJZ7ZJ

Systematic Names

  • 1H-Pyrazole
  • Pyrazole

Registry Numbers

CAS Registry Number

  • 288-13-1

FDA UNII

  • 3QD5KJZ7ZJ

Other Registry Numbers

  • 116421-36-4
  • 1352186-78-7
  • 53153-43-8

System Generated Number

  • 0000288131

Structure Descriptors

InChI

1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

InChIKey

WTKZEGDFNFYCGP-UHFFFAOYSA-N

Smiles

c1cn[nH]c1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 175mg/kg (175mg/kg)   Investigational New Drugs. The Journal of New Anticancer Agents. Kluwer Academic Pub., POB 358, Accord Stn., Hingham, MA 02018) V.1- 1983-Vol. 6, Pg. 305, 1988.
mouse LD50 intraperitoneal 538mg/kg (538mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 178, Pg. 199, 1971.
mouse LD50 intravenous 374mg/kg (374mg/kg)   Experientia. Vol. 28, Pg. 1198, 1972.
mouse LD50 oral 409mg/kg (409mg/kg)   Experientia. Vol. 28, Pg. 1198, 1972.
rat LD50 intraperitoneal 900mg/kg (900mg/kg)   Journal of Pharmaceutical Sciences. Vol. 57, Pg. 537, 1968.
rat LD50 intravenous 1021mg/kg (1021mg/kg)   Experientia. Vol. 28, Pg. 1198, 1972.
rat LD50 oral 1010mg/kg (1010mg/kg) LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL"

BEHAVIORAL: COMA

LIVER: FATTY LIVER DEGERATION
Experientia. Vol. 25, Pg. 816, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 68 deg C   EXP
Boiling Point 187 deg C   EXP
pKa Dissociation Constant 2.48 (none) 25 EXP
log P (octanol-water) 0.26 (none)   EXP
Water Solubility 1.94E+04 mg/L 25 EXP
Vapor Pressure 1.190 mm Hg 25 EST
Henry's Law Constant 3.69E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.60E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.