2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid

C12H12N2O2CAS 321309-43-7216.24 g/mol

Open in Covalent MOL file
NNHOOH
Carboxylic acid

Properties

Molecular formula
C12H12N2O2
Molar mass
216.24 g/mol
Exact mass
216.0899 Da
logP
2.39Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
321309-43-7
SMILES
CC1=C(C(=NN1)C)C2=CC=CC=C2C(=O)O
InChIKey
JNHKHFADRGJMJS-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diphenic acid482-05-351 % similar 3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-951 % similar 4′-Methyl[1,1′-biphenyl]-2-carboxylic acid7148-03-048 % similar 2-Methylnicotinic acid3222-56-847 % similar 1-Biphenyl-2-carboxylic acid947-84-246 % similar Fluorenone-4-carboxylic acid6223-83-245 % similar 3-Methyl-1H-pyrazole-4-carboxylic acid40704-11-844 % similar o-Toluic acid118-90-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4'-Bis(hydroxymethyl)-2,2'-bipyridine109073-77-0 4,4'-Dimethoxy-2,2'-bipyridyl17217-57-1 3,3′-Dihydroxy-4,4′-diaminobiphenyl2373-98-0 2-(1-Naphthyloxy)acetohydrazide24310-15-4 2,2′-(1,3-Phenylene)bis(2-oxazoline)34052-90-9 (3S)-1H,2H,3H,4H,9H-Pyrido(3,4-b)indole-3-carboxylic acid42438-90-4 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole5044-22-4 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid6052-68-2

Elsewhere

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