chempirical

Ethyl 1H-pyrazole-4-carboxylate

C6H8N2O2CAS 37622-90-5140.14 g/mol

Open in Covalent MOL file
OONNH
Ester

Properties

Molecular formula
C6H8N2O2
Molar mass
140.14 g/mol
Exact mass
140.0586 Da
Melting point
76–78 °C
Boiling point
138–140 °C (at 3 Torr)
logP
0.59Crippen estimate
Polar surface area
55.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
37622-90-5
SMILES
CCOC(=O)c1cn[nH]c1
InChIKey
KACZQOKEFKFNDB-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)

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Names and synonyms

6 names
  • 1H-Pyrazole-4-carboxylic acid, ethyl ester
  • Pyrazole-4-carboxylic acid, ethyl ester
  • Ethyl 4-pyrazolecarboxylate
  • 4-Ethoxycarbonyl-1H-pyrazole
  • 1H-Pyrazol-4-carboxylic acid ethyl ester
  • 4-Ethoxycarbonylpyrazole

Work with Ethyl 1H-pyrazole-4-carboxylate

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

Diethyl terephthalate636-09-956 % similar 2-Chloro-5-(ethoxycarbonyl)pyrimidine89793-12-454 % similar Ethyl 3-methylpyrazole-4-carboxylate85290-78-454 % similar Ethyl isonicotinate1570-45-253 % similar 5,5′-Diethyl [2,2′-bipyridine]-5,5′-dicarboxylate1762-46-553 % similar Ethyl benzoate93-89-051 % similar Ethyl nicotinate614-18-651 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-350 % 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-pyrazole-3-carboxylate17827-61-1 5,6-Dimethyluracil26305-13-5 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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