chempirical

3,5-(Diethoxycarbonyl)-1H-pyrazole

C9H12N2O4CAS 37687-24-4212.20 g/mol

Open in Covalent MOL file
OOOONHN
Ester

Properties

Molecular formula
C9H12N2O4
Molar mass
212.20 g/mol
Exact mass
212.0797 Da
Melting point
54–55 °C
logP
0.76Crippen estimate
Polar surface area
81.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Identifiers

CAS number
37687-24-4
SMILES
CCOC(=O)c1cc(C(=O)OCC)[nH]n1
InChIKey
MBWXLICVQZUJOW-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)

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Names and synonyms

7 names
  • 1H-Pyrazole-3,5-dicarboxylic acid, 3,5-diethyl ester
  • 1H-Pyrazole-3,5-dicarboxylic acid, diethyl ester
  • Diethyl pyrazole-3,5-dicarboxylate
  • 3,5-Pyrazoledicarboxylic acid diethyl ester
  • NSC 97126
  • Diethyl 1H-pyrazole-3,5-dicarboxylate
  • 3,5-Diethyl 1H-pyrazole-3,5-dicarboxylate

Work with 3,5-(Diethoxycarbonyl)-1H-pyrazole

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

5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester4027-57-069 % similar Ethyl 5-amino-1H-pyrazole-3-carboxylate105434-90-068 % similar 5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl ester78208-72-766 % similar Diethyl 2,6-pyridinedicarboxylate15658-60-351 % similar Ethyl 4-methyl-1H-pyrrole-2-carboxylate40611-85-650 % similar Ethyl 5-methylisoxazole-3-carboxylate3209-72-149 % similar Diethyl 2,4-pyridinedicarboxylate41438-38-449 % similar Ethyl oxazole-4-carboxylate23012-14-848 % similar

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

Same formula

2-Amino-1-(4-nitrophenyl)-1,3-propanediol119-62-0 4-Hydroxy-3,5-dimethoxybenzoic acid hydrazide1443-76-1 (1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol2964-48-9 Chloramphenicol base716-61-0 4-[(3-Hydroxypropyl)amino]-3-nitrophenol92952-81-3

Elsewhere

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