3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole - CAS 119022-51-4

Catalog:	BB004372
Product Name:	3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole
CAS:	119022-51-4
Synonyms:	2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one

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Computed Properties

IUPAC Name:	2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
Description:	3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole (CAS# 119022-51-4) is a useful research chemical.
Molecular Weight:	166.10
Molecular Formula:	C5H5F3N2O
Canonical SMILES:	CN1C(=CC(=O)N1)C(F)(F)F
InChI:	InChI=1S/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)
InChI Key:	QEHXHKNBIGEWIH-UHFFFAOYSA-N
Boiling Point:	224.4 °C at 760 mmHg
Melting Point:	114-115 °C
Purity:	95 %
Density:	1.423 g/cm³
Appearance:	White to yellow or pink crystalline powder
LogP:	1.14450

Publication Number	Title	Priority Date
TW-202003525-A	New heterocyclic compounds	20180322
CN-111936503-A	Oxazin monoacylglycerol lipase (MAGL) inhibitors	20180322
BR-112020014992-A2	OXAZINE INHIBITORS MONOACYLGLYCEROL LIPASE (MAGL)	20180322
KR-20200136425-A	Oxazine monoacylglycerol lipase (MAGL) inhibitor	20180322
US-2021107920-A1	Oxazine monoacylglycerol lipase (magl) inhibitors	20180322

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Related Functional Groups

Pyrazoles

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[1158353-54-8]
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[1946823-77-3]
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1250876-38-0]
1-Cyclopentyl-1H-pyrazole-3,5-diamine

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GHS Hazard Statement:	H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.03539727
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	166.03539727
Rotatable Bond Count:	0
Topological Polar Surface Area:	32.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8