1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9ci)

C6H8N2O2CAS 78703-53-4140.14 g/mol

Open in Covalent MOL file
NNOHO
Carboxylic acid

Properties

Molecular formula
C6H8N2O2
Molar mass
140.14 g/mol
Exact mass
140.0586 Da
logP
0.43Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

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
78703-53-4
SMILES
CC1=NN(C=C1C(=O)O)C
InChIKey
YALJPBXSARRWTA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-8(2)7-4/h3H,1-2H3,(H,9,10)

Weigh it out

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Names and synonyms

1 names
  • 1,3-Dimethyl-1H-pyrazole-4-carboxylic acid

Work with 1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9ci)

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

3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid176969-34-959 % similar 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-158 % similar Ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate85290-76-253 % similar 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-450 % similar 3-Methyl-1,2-oxazole-4-carboxylic acid17153-20-746 % similar 1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-046 % similar 1-Methyl-1H-pyrazole-4-carboxylic acid5952-92-146 % similar 2-Methylnicotinic acid3222-56-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-9 4,6-Diaminoresorcinol15791-87-4 Methyl 1-methyl-1H-imidazole-5-carboxylate17289-20-2 Methyl 1-methyl-1H-pyrazole-3-carboxylate17827-61-1 3-Imidazol-1-yl-propionic acid18999-45-6 Ethyl imidazole-4-carboxylate23785-21-9 5,6-Dimethyluracil26305-13-5 Ethyl 1H-imidazole-2-carboxylate33543-78-1

Elsewhere

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