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Methyl 1-(4-chlorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate

Methyl 1-(4-chlorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate - CAS 2054954-61-7

Catalog:	BB051205
Product Name:	Methyl 1-(4-chlorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CAS:	2054954-61-7
Synonyms:	1H-Pyrazole-5-carboxylic acid, 1-[(4-chlorophenyl)methyl]-3-(trifluoromethyl)-, methyl ester

Technical Data

Computed Properties

IUPAC Name:	methyl 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
Molecular Weight:	318.68
Molecular Formula:	C13H10ClF3N2O2
Canonical SMILES:	COC(=O)C1=CC(=NN1CC2=CC=C(C=C2)Cl)C(F)(F)F
InChI:	InChI=1S/C13H10ClF3N2O2/c1-21-12(20)10-6-11(13(15,16)17)18-19(10)7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChI Key:	OXLDRSSTHIDAPP-UHFFFAOYSA-N
Boiling Point:	401.3±45.0°C at 760 mmHg
Density:	1.4±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid
[438616-66-1]
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide

Halides

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[1936054-65-7]
2,4-Dichloro-3,6-dimethylquinoline
[56517-33-0]
2-Bromo-4-isopropoxy-5-methoxybenzaldehyde

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1158353-54-8]
(4-Pyrazol-1-ylphenyl)methanamine sulfuric acid
[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
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole

Complexity:	373
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	318.0382897
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	318.0382897
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6