chempirical

5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl ester

C9H14N2O2CAS 78208-72-7182.22 g/mol

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OONHN
Ester

Properties

Molecular formula
C9H14N2O2
Molar mass
182.22 g/mol
Exact mass
182.1055 Da
Melting point
61–63 °C
logP
1.71Crippen estimate
Polar surface area
55.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
78208-72-7
SMILES
CCOC(=O)c1cc(C(C)C)[nH]n1
InChIKey
ILTUMWMASHHTOQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O2/c1-4-13-9(12)8-5-7(6(2)3)10-11-8/h5-6H,4H2,1-3H3,(H,10,11)

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Names and synonyms

4 names
  • 1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-, ethyl ester
  • Ethyl 5-isopropyl-1H-pyrazole-3-carboxylate
  • Ethyl 3-isopropyl-1H-pyrazole-5-carboxylate
  • 3-Isopropyl-1H-pyrazole-5-carboxylic acid ethyl ester

Work with 5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl 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

3,5-(Diethoxycarbonyl)-1H-pyrazole37687-24-466 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester4027-57-064 % similar Ethyl 5-amino-1H-pyrazole-3-carboxylate105434-90-048 % similar Diethyl 2,6-pyridinedicarboxylate15658-60-348 % similar Ethyl 5-methylisoxazole-3-carboxylate3209-72-145 % similar Diethyl 2,4-pyridinedicarboxylate41438-38-445 % similar Ethyl oxazole-4-carboxylate23012-14-844 % similar Ethyl 2-pyridinecarboxylate2524-52-944 % similar

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

Same formula

1-Boc-3-cyanoazetidine142253-54-1

Elsewhere

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