Methyl 4-Bromopyrazole-3-carboxylate - CAS 81190-89-8

Name: Methyl 4-Bromopyrazole-3-carboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB036627
Product Name:	Methyl 4-Bromopyrazole-3-carboxylate
CAS:	81190-89-8
Synonyms:	4-bromo-1H-pyrazole-5-carboxylic acid methyl ester; methyl 4-bromo-1H-pyrazole-5-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-bromo-1H-pyrazole-5-carboxylate
Description:	Methyl 4-Bromopyrazole-3-carboxylate (CAS# 81190-89-8) is a useful research chemical.
Molecular Weight:	205.01
Molecular Formula:	C5H5BrN2O2
Canonical SMILES:	COC(=O)C1=C(C=NN1)Br
InChI:	InChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChI Key:	KWQDACZQHJCUNK-UHFFFAOYSA-N
Boiling Point:	318 °C at 760 mmHg
Density:	1.781 g/cm³
MDL:	MFCD00466326
LogP:	0.95880

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[59855-96-8]C6H7NO3S
2-(Methoxymethyl)thiazole-5-carboxylic Acid

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GHS Hazard Statement:	H302 (50%): 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, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2015045327-A1	Novel compounds and pharmaceutical compositions thereof for the treatment of cystic fibrosis	20130808
US-9133210-B2	Compounds and pharmaceutical compositions thereof for the treatment of cystic fibrosis	20130808
US-2016115169-A1	6,7-DIHYDROPYRAZOLO[1,5-a]PYRAZIN-4(5H)-ONE COMPOUNDS AND THEIR USE AS NEGATIVE ALLOSTERIC MODULATORS OF MGLUR2 RECEPTORS	20130604
US-2015225405-A1	SUBSTITUTED-1,4-DIHYDROPYRAZOLO[4,3-b]INDOLES	20120907
US-2013165464-A1	Heteroaryls and uses thereof	20111223

Complexity:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.95344
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	203.95344
Rotatable Bond Count:	2
Topological Polar Surface Area:	55 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1