4-Bromo-3-(trifluoromethyl)pyrazole - CAS 19968-17-3

Catalog:	BB015418
Product Name:	4-Bromo-3-(trifluoromethyl)pyrazole
CAS:	19968-17-3
Synonyms:	4-bromo-5-(trifluoromethyl)-1H-pyrazole; 4-bromo-5-(trifluoromethyl)-1H-pyrazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-bromo-5-(trifluoromethyl)-1H-pyrazole
Description:	4-Bromo-3-(trifluoromethyl)pyrazole (CAS# 19968-17-3) is a useful research chemical.
Molecular Weight:	214.97
Molecular Formula:	C4H2BrF3N2
Canonical SMILES:	C1=NNC(=C1Br)C(F)(F)F
InChI:	InChI=1S/C4H2BrF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChI Key:	JTHNMRUVJDWVMJ-UHFFFAOYSA-N
Boiling Point:	235.3 °C at 760 mmHg
Density:	1.942 g/cm³
MDL:	MFCD04969230
LogP:	2.19100

Publication Number	Title	Priority Date
WO-2021150918-A1	4,5,6,7-tetrahydrothieno[2,3-c]pyridine sumo inhibitors and uses thereof	20200122
WO-2021005034-A1	New heterocyclic compounds	20190709
WO-2020196660-A1	Cyclic butane compound production method, photosensitizer, and pyrazole compound	20190327
TW-202019907-A	Novel LXR regulator containing a bicyclic core	20180628
CA-3104956-A1	Novel lxr modulators with bicyclic core moiety	20180628

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Related Functional Groups

Pyrazoles

[1006473-17-1]
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[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
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[514801-07-1]
3-[(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
[1795420-51-7]
3-Amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.93535
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	213.93535
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8