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Pyrazole

Pyrazole structure

CAS No:
288-13-1
Formula:
C3H4N2
Chemical Name:
Pyrazole
Synonyms:
1H-Pyrazole;Pyrazole;1,2-Diazole;NSC 45410;2-Azapyrrole;53153-43-8;116421-36-4;1352186-78-7
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

white to yellow crystals or crystalline powder

1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.|Pyrazole is a heterocyclic organic compound characterized by a ring structure composed of three carbon atoms and two nitrogen atoms in adjacent positions, with the molecular formula C3H4N2.

Pyrazole Basic Attributes

Molecular Weight：

68.079

Exact Mass：

68.08

EC Number：

206-017-1

UNII：

3QD5KJZ7ZJ

NSC Number：

45410

DSSTox ID：

DTXSID2059774

NCI Thesaurus Code：

C45670

HScode：

2933199090

Characteristics

PSA：

28.7

XLogP3：

0.3

Appearance：

White Crystal

Density：

0.952 g/cm³ @ Temp: 155.0 °C

Melting Point：

68 °C

Boiling Point：

187 °C

Flash Point：

87.5±11.7 °C

Refractive Index：

1.528

Water Solubility：

SOLUBLE

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.887mmHg at 25°C

Toxicity：

LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.; 21, 22 orally (Magnussen)

PKA：

2.48(at 25 °C)

Collision Cross Section：

125.47 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

2811

wgk germany：

hazard class code：

R22;R36/37/38

safety instructions：

S26-S36/37-S61-S37/39

RTECS Number：

UQ4900000

Marks：

Xn:Harmful

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Danger|H302 (99.32%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 293 companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

MeSH Entry Terms：

1,2-diazole

Pyrazole Use and Manufacturing

Uses

Used as a ligand to prepare organometallic compounds.1,2 Chelating agent; in organic synthesis. Pyrazole is used in organic synthesis and asa chelating agent.

Manufacturing Info：

1H-Pyrazole: ACTIVE

Computed Properties

Molecular Weight:68.08
XLogP3:0.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:68.037448136
Monoisotopic Mass:68.037448136
Topological Polar Surface Area:28.7
Heavy Atom Count:5
Complexity:28.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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