Pyrazole-3,5-dicarboxylic acid

C5H4N2O4CAS 3112-31-0156.10 g/mol

Open in Covalent MOL file
OHOOOHNHN
Carboxylic acid

Properties

Molecular formula
C5H4N2O4
Molar mass
156.10 g/mol
Exact mass
156.0171 Da
Melting point
287 °C
logP
-0.19Crippen estimate
Polar surface area
103.3 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
3112-31-0
SMILES
O=C(O)c1cc(C(=O)O)[nH]n1
InChIKey
YDMVPJZBYSWOOP-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 1H-Pyrazole-3,5-dicarboxylic acid
  • 3,5-Dicarboxypyrazole
  • NSC 51108
  • 3,5-Pyrazoledicarboxylic acid

Work with Pyrazole-3,5-dicarboxylic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1H-Pyrazole-3,5-dicarboxylic acid monohydrate303180-11-2Hydrate

Similar compounds

3-Acetyl-1H-pyrazole-5-carboxylic acid1297537-45-170 % similar 5-Bromo-1H-pyrazole-3-carboxylic acid1328893-16-860 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-960 % similar 3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid129768-28-158 % similar 5-(Propan-2-yl)-1H-pyrazole-3-carboxylic acid92933-47-655 % similar 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-253 % similar 5-Nitro-3-pyrazolecarboxylic acid198348-89-953 % similar 1H-Pyrazole-5-carboxylic acid1621-91-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid23945-44-0 4-Hydroxy-3-nitropyridine N-oxide31872-57-8 Imidazole-4,5-dicarboxylic acid570-22-9 Orotic acid65-86-1 3-Nitropyridine-2,4-diol89282-12-2

Elsewhere

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