1H-Pyrazole-3,5-dicarboxylic acid monohydrate

C₅H₆N₂O₅CAS 303180-11-2174.11 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₅H₆N₂O₅
Molar mass: 174.11 g/mol
Exact mass: 174.0277 Da
logP: -1.02Crippen estimate
Polar surface area: 134.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

303180-11-2

SMILES

C1=C(NN=C1C(=O)O)C(=O)O.O

InChIKey

GLINCONFUZIMCN-UHFFFAOYSA-N

InChI

InChI=1S/C5H4N2O4.H2O/c8-4(9)2-1-3(5(10)11)7-6-2;/h1H,(H,6,7)(H,8,9)(H,10,11);1H2

Weigh it out

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

Names and synonyms

1 names

3,5-Pyrazoledicarboxylic acid monohydrate

Work with 1H-Pyrazole-3,5-dicarboxylic acid monohydrate

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.

Pyrazole-3,5-dicarboxylic acid3112-31-0Anhydrous

Similar compounds

3-Acetyl-1H-pyrazole-5-carboxylic acid1297537-45-164 % similar 5-Bromo-1H-pyrazole-3-carboxylic acid1328893-16-855 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-955 % similar 3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid129768-28-153 % similar 2,5-Pyrazinedicarboxylic acid dihydrate205692-63-352 % similar 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-249 % similar 5-Nitro-3-pyrazolecarboxylic acid198348-89-949 % similar 1H-Pyrazole-5-carboxylic acid1621-91-644 % similar

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

Same formula

Orotic acid monohydrate50887-69-9 Uracil-5-carboxylic acid monohydrate69727-34-0

Elsewhere

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