72899-91-3

Basic information

• Product Name: Benzoic acid, 4-(3-methyl-1H-pyrazol-1-yl)-
• Synonyms: 4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
• CAS NO: 72899-91-3
• Molecular Formula: C₁₁H₁₀N₂O₂
• Molecular Weight: 202.21
• Mol File: 72899-91-3.mol
• Article Data: 3

Chemical Properties

• Appearance: /
• CAS DataBase Reference: Benzoic acid, 4-(3-methyl-1H-pyrazol-1-yl)-(CAS DataBase Reference)
• NIST Chemistry Reference: Benzoic acid, 4-(3-methyl-1H-pyrazol-1-yl)-(72899-91-3)
• EPA Substance Registry System: Benzoic acid, 4-(3-methyl-1H-pyrazol-1-yl)-(72899-91-3)

Safety Data

• Hazardous Substances Data: 72899-91-3(Hazardous Substances Data)

Upstream product

• 72899-97-9 4-(3-Methyl-1H-pyrazol-1-yl)benzoesaeure-methylester 
• 403-43-0 4-fluorobenzoyl chloride 
• 403-33-8 methyl 4-flurobenzoate 
• 5436-21-5 acetylacetaldehyde dimethyl acetal 
• 619-67-0 4-Hydrazinobenzoic acid 

Downstream Products

• 1304113-09-4 ethyl (1S,2R)-5,5-difluoro-2-({[4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbonyl}amino)cyclohexanecarboxylate 
• 1304113-29-8 N-[(1R,2S)-4,4-difluoro-2-{(4-(1H-imidazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-1-yl]carbonyl}cyclohexyl]-4-(3-methyl-1H-pyrazol-1-yl)benzamide hydrochloride 
• 1304113-28-7 N-[(1R,2S)-4,4-difluoro-2-{[4-(1H-imidazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-1-yl]carbonyl}cyclohexyl]-4-(3-methyl-1H-pyrazol-1-yl)benzamide hydrobromide 
• 1304113-10-7 (1S,2R)-5,5-difluoro-2-({[4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbonyl}amino)cyclohexanecarboxylic acid 
• 1304113-27-6 N-[(1R,2S)-4,4-difluoro-2-{[4-(1H-imidazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-1-yl]carbonyl}cyclohexyl]-4-(3-methyl-1H-pyrazol-1-yl)benzamide 
• 1160261-87-9 tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-({[4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbonyl}amino)piperidine-1-carboxylate 
• 100570-86-3 4-(3-Methyl-1H-pyrazol-1-yl)benzoesaeure-ethylester 
• 72899-97-9 4-(3-Methyl-1H-pyrazol-1-yl)benzoesaeure-methylester 

Relevant articles and documents

LIT-001, the First Nonpeptide Oxytocin Receptor Agonist that Improves Social Interaction in a Mouse Model of Autism

Oxytocin (OT) and its receptor (OT-R) are implicated in the etiology of autism spectrum disorders (ASD), and OT-R is a potential target for therapeutic intervention. Very few nonpeptide oxytocin agonists have currently been reported. Their molecular and in vivo pharmacology remain to be clarified, and none of them has been shown to be efficient in improving social interaction in animal models relevant to ASD. In an attempt to rationalize the design of centrally active nonpeptide full agonists, we studied in a systematic way the structural determinants of the affinity and efficacy of representative ligands of the V1a and V2 vasopressin receptor subtypes (V1a-R and V2-R) and of the oxytocin receptor. Our results confirm the subtlety of the structure-affinity and structure-efficacy relationships around vasopressin/oxytocin receptor ligands and lead however to the first nonpeptide OT receptor agonist active in a mouse model of ASD after peripheral ip administration.

Substituent Constants of the Pyrazol, 1,2,3-Triazol, Benzotriazol, and Naphthotriazol Group

The synthesis of benzoic acids with the title substituents in p- and m-position (15, 13, 11, 9) and their ethyl and methyl esters is described.The ?p and ?m values of the substituents obtained by alkaline hydrolysis of the esters in ethanol/water and methylcellosolve/water demonstrate an inductive electron withdrawing and a mesomer electron donating effect of these groups which are important for dye chemistry.