3-Methyl-4-nitropyrazole - CAS 5334-39-4

Catalog:	BB028163
Product Name:	3-Methyl-4-nitropyrazole
CAS:	5334-39-4
Synonyms:	5-methyl-4-nitro-1H-pyrazole; 5-methyl-4-nitro-1H-pyrazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-methyl-4-nitro-1H-pyrazole
Description:	3-Methyl-4-nitropyrazole (CAS# 5334-39-4) is a reactant used in the preparation of aminopyrazole derivatives as potent, selective and brain penetrant Leucine-rich repeat kinase 2(LRRK2) small molecule inhibitors.
Molecular Weight:	127.10
Molecular Formula:	C4H5N3O2
Canonical SMILES:	CC1=C(C=NN1)[N+](=O)[O-]
InChI:	InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)
InChI Key:	WTZYTQJELOHMMJ-UHFFFAOYSA-N
Boiling Point:	312.6 °C at 760 mmHg
Density:	1.426 g/cm³
MDL:	MFCD00037864
LogP:	1.14950

Publication Number	Title	Priority Date
WO-2021168521-A1	Inhibitors of necroptosis	20200227
CN-110734428-A	small molecule compounds	20191024
WO-2021078020-A1	Small molecule compound	20191024
WO-2021069701-A1	Atf6 modulators and uses thereof	20191009
CN-111235597-A	Synthesis method of nitroazole energetic compound	20190926

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Related Functional Groups

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1082066-00-9]
1-Cyclopropyl-1H-pyrazole-4-carbaldehyde
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

GHS Hazard Statement:	H302 (84.44%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.038176411
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.038176411
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4