3,5-Dimethyl-1H-pyrazole-4-carboxylic acid

C6H8N2O2CAS 113808-86-9140.14 g/mol

Open in Covalent MOL file
NHNOOH
Carboxylic acid

Properties

Molecular formula
C6H8N2O2
Molar mass
140.14 g/mol
Exact mass
140.0586 Da
logP
0.72Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
113808-86-9
SMILES
CC1=C(C(=NN1)C)C(=O)O
InChIKey
IOOWDXMXZBYKLR-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10)

Weigh it out

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Work with 3,5-Dimethyl-1H-pyrazole-4-carboxylic 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

3,4-Dimethyl-1H-pyrazole-5-carboxylic acid89831-40-353 % similar 2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid321309-43-751 % similar 4,6-Dimethylpyrimidine-5-carboxylic acid157335-93-848 % similar 3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-344 % similar 3-Methyl-1H-pyrazole-4-carboxylic acid40704-11-844 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid1125-29-742 % similar 2,4-Dimethyl-3-pyridinecarboxylic acid55314-30-242 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 2,4-Dimethoxypyrimidine3551-55-1

Elsewhere

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