chempirical

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

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)

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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

4,6-Dimethyl-5-pyrimidinecarboxylic acid157335-93-848 % similar 3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-344 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid1125-29-742 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-942 % similar 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid253870-02-940 % similar 4-Iodo-3,5-dimethyl-1H-pyrazole2033-45-639 % similar 4-Bromo-3,5-dimethylpyrazole3398-16-139 % similar 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid18212-21-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4,6-Diaminoresorcinol15791-87-4 Methyl 1-methyl-1H-pyrazole-3-carboxylate17827-61-1 5,6-Dimethyluracil26305-13-5 Ethyl 1H-pyrazole-4-carboxylate37622-90-5 5-Ethyl-2,4(1H,3H)-pyrimidinedione4212-49-1 Tetramethylene diisocyanate4538-37-8 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-2 Gaboxadol64603-91-4

Elsewhere

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