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1-(3-Methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

1-(3-Methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid - CAS 1946817-18-0

Catalog:	BB051087
Product Name:	1-(3-Methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CAS:	1946817-18-0
Synonyms:	1H-Pyrazole-4-carboxylic acid, 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)-

Technical Data

Computed Properties

IUPAC Name:	1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Molecular Weight:	284.23
Molecular Formula:	C13H11F3N2O2
Canonical SMILES:	CC1=CC(=CC=C1)CN2C=C(C(=N2)C(F)(F)F)C(=O)O
InChI:	InChI=1S/C13H11F3N2O2/c1-8-3-2-4-9(5-8)6-18-7-10(12(19)20)11(17-18)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20)
InChI Key:	HTAOWNCQTVAHEX-UHFFFAOYSA-N
Boiling Point:	423.7±45.0°C at 760 mmHg
Density:	1.4±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

Fluorinated Building Blocks

[1427357-61-6]
6-Fluoro-[1,2,4]triazolo[1,5-a]pyridine
[1006473-17-1]
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[1011396-69-2]
2,2-Difluoro-N-(4-methoxy-3-(methoxymethyl)benzyl)ethanamine

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole

Complexity:	362
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	284.07726208
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	284.07726208
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6