chempirical

5-Amino-2-methyl-2H-pyrazole-3-carboxylic acid methyl ester

C6H9N3O2CAS 89088-56-2155.16 g/mol

Open in Covalent MOL file
OONHNHN
Ester

Properties

Molecular formula
C6H9N3O2
Molar mass
155.16 g/mol
Exact mass
155.0695 Da
Melting point
112–113 °C
logP
-0.38Crippen estimate
Polar surface area
70.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Identifiers

CAS number
89088-56-2
SMILES
COC(=O)c1cc(=N)[nH]n1C
InChIKey
IPYMLHZUKGMYTP-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2/c1-9-4(6(10)11-2)3-5(7)8-9/h3H,1-2H3,(H2,7,8)

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Names and synonyms

3 names
  • 1H-Pyrazole-5-carboxylic acid, 3-amino-1-methyl-, methyl ester
  • 3-Amino-1-methyl-1H-pyrazole-5-carboxylic acid methyl ester
  • Methyl 3-amino-1-methyl-1H-pyrazole-5-carboxylate

Work with 5-Amino-2-methyl-2H-pyrazole-3-carboxylic acid methyl ester

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

Trimethyl 1,3,5-benzenetricarboxylate2672-58-441 % similar Tetramethyl pyromellitate635-10-941 % similar Methyl 3,5-dimethoxybenzoate2150-37-038 % similar Methyl 3-hydroxy-5-isoxazolecarboxylate10068-07-238 % similar Dimethyl terephthalate120-61-637 % similar Dimethyl isophthalate1459-93-437 % similar Methyl 3,5-dibromobenzoate51329-15-836 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-336 % similar

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

Same formula

Ethyl 5-amino-1H-pyrazole-3-carboxylate105434-90-0 Cupferron135-20-6 Ethyl 4-amino-1H-imidazole-5-carboxylate21190-16-9 2-Amino-4,6-dimethoxypyrimidine256642-28-1 2,6-Dimethoxy-4-pyrimidinamine3289-50-7 D-Histidine351-50-8 2-Amino-4,6-dimethoxypyrimidine36315-01-2 Dl-histidine4998-57-6

Elsewhere

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