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Sulfur Compounds
2-((2-Isopropyl-4-(Trifluoromethyl)-2H-Pyrazolo[3,4-B]Pyridin-6-Yl)Thio)Acetic Acid

2-((2-Isopropyl-4-(Trifluoromethyl)-2H-Pyrazolo[3,4-B]Pyridin-6-Yl)Thio)Acetic Acid - CAS 1018046-67-7

Catalog:	BB052807
Product Name:	2-((2-Isopropyl-4-(Trifluoromethyl)-2H-Pyrazolo[3,4-B]Pyridin-6-Yl)Thio)Acetic Acid
CAS:	1018046-67-7
Synonyms:	2-((2-Isopropyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl)thio)aceticacid

Technical Data

Computed Properties

IUPAC Name:	2-[2-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]sulfanylacetic acid
Molecular Weight:	319.3
Molecular Formula:	C12H12F3N3O2S
Canonical SMILES:	CC(C)N1C=C2C(=CC(=NC2=N1)SCC(=O)O)C(F)(F)F
InChI:	InChI=1S/C12H12F3N3O2S/c1-6(2)18-4-7-8(12(13,14)15)3-9(16-11(7)17-18)21-5-10(19)20/h3-4,6H,5H2,1-2H3,(H,19,20)
InChI Key:	DKCLLJOYVHOZOD-UHFFFAOYSA-N
Boiling Point:	465.0±45.0 °C at 760 mmHg
Density:	1.5±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[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
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

Halides

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[1431966-58-3]
2,2-Difluoro-N-(2-morpholin-4-ylethyl)ethanamine dihydrochloride
[13294-71-8]
2-Bromo-2-butene, mixture of cis and trans
[56517-33-0]
2-Bromo-4-isopropoxy-5-methoxybenzaldehyde
[514801-07-1]
3-[(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

Pyrazoles

[890092-87-2]
(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
[1158353-54-8]
(4-Pyrazol-1-ylphenyl)methanamine sulfuric acid
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1250876-38-0]
1-Cyclopentyl-1H-pyrazole-3,5-diamine
[1082066-00-9]
1-Cyclopropyl-1H-pyrazole-4-carbaldehyde

Sulfur Compounds

[71996-48-0]
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[874-87-3]
4-(Methylthio)benzyl chloride
[15863-41-9]
4-(Methylthio)phenyl isothiocyanate
[2170450-99-2]
4-Methyl-1-(phenylsulfonyl)-1H-indole-2-carbonitrile
[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Complexity:	394
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	319.06023229
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	319.06023229
Rotatable Bond Count:	4
Topological Polar Surface Area:	93.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9