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

C12H12N2O2CAS 81282-82-8216.24 g/mol

Open in Covalent MOL file
NNOOH
Carboxylic acid

Properties

Molecular formula
C12H12N2O2
Molar mass
216.24 g/mol
Exact mass
216.0899 Da
logP
2.19Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
81282-82-8
SMILES
CC1=CC(=NN1C2=CC=C(C=C2)C(=O)O)C
InChIKey
LXNGKWBJIIXNBD-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)

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Names and synonyms

1 names
  • 4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid

Work with 4-(3,5-Dimethyl-1H-pyrazol-1-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

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid15898-26-756 % similar 3,5-Dimethyl-1-phenylpyrazole1131-16-455 % similar 1,3-Dimethylpyrazole-5-carboxylic acid5744-56-948 % similar 4-(4H-1,2,4-Triazol-4-yl)benzoic acid157069-48-246 % similar 6-Methylpyridine-3-carboxylic acid3222-47-746 % similar 2,6-Dimethylisonicotinic acid54221-93-146 % similar 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid23249-95-846 % similar 2-Methylpyrazolo(1,5-a)pyrimidine-6-carboxylic acid739364-95-546 % 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-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid321309-43-7 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

Elsewhere

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