3,5-Dimethyl-4-nitropyrazole - CAS 14531-55-6

Catalog:	BB009922
Product Name:	3,5-Dimethyl-4-nitropyrazole
CAS:	14531-55-6
Synonyms:	3,5-dimethyl-4-nitro-1H-pyrazole; 3,5-dimethyl-4-nitro-1H-pyrazole

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Computed Properties

IUPAC Name:	3,5-dimethyl-4-nitro-1H-pyrazole
Description:	3,5-Dimethyl-4-nitropyrazole (CAS# 14531-55-6) is a useful research chemical.
Molecular Weight:	141.13
Molecular Formula:	C5H7N3O2
Canonical SMILES:	CC1=C(C(=NN1)C)[N+](=O)[O-]
InChI:	InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)
InChI Key:	OFQCJVVJRNPSET-UHFFFAOYSA-N
Boiling Point:	304.5 °C at 760 mmHg
Density:	1.339 g/cm³
Appearance:	White to light yellow crystalline powder
MDL:	MFCD00052513
LogP:	1.45790

Publication Number	Title	Priority Date
CN-112876689-A	Metal-organic framework material and preparation method and application thereof	20210118
WO-2021210534-A1	Urethane compound	20200413
WO-2021199894-A1	Thermal barrier film	20200330
JP-2021155696-A	Epoxy resin and electrodeposition paint	20200327
WO-2021193635-A1	Epoxy resin and electrodeposition coating	20200327

PMID	Publication Date	Title	Journal
21448244	20110208	Michael-type addition of azoles of broad-scale acidity to methyl acrylate	Beilstein journal of organic chemistry

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Related Functional Groups

Pyrazoles

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GHS Hazard Statement:	H302 (95.35%): 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:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.053826475
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	141.053826475
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8