1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid

C8H12N2O2CAS 139755-99-0168.20 g/mol

Open in Covalent MOL file
OOHNN
Carboxylic acid

Properties

Molecular formula
C8H12N2O2
Molar mass
168.20 g/mol
Exact mass
168.0899 Da
Melting point
150–154 °C
logP
1.07Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
139755-99-0
SMILES
CCCc1cc(C(=O)O)n(C)n1
InChIKey
KOABFSONXOOIIH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl-
  • 1-Methyl-3-propylpyrazole-5-carboxylic acid
  • 2-Methyl-5-propyl-2H-pyrazole-3-carboxylic acid
  • 2-Methyl-5-propylpyrazole-3-carboxylic acid

Work with 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic 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

Similar compounds

3-tert-Butyl-1-methyl-1H-pyrazole-5-carboxylic acid175277-11-957 % similar 1,3-Dimethylpyrazole-5-carboxylic acid5744-56-956 % similar 1-Methyl-1H-pyrazole-5-carboxylic acid16034-46-144 % similar 1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid50920-65-542 % similar 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-242 % similar 4-Propylbenzoic acid2438-05-341 % similar 4-(4-N-Propylphenyl)benzoic acid88038-94-239 % similar 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid75092-30-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N,N'-Ethylenebisacrylamide2956-58-3 2,5-Pyrazinediethanol4744-51-8 1-(tert-Butoxycarbonyl)imidazole49761-82-2 1,3-Dimethyl-5-ethoxycarbonylpyrazole5744-40-1 Ethyl 1,5-dimethyl-1H-pyrazole-3-carboxylate5744-51-4 1,3-Diazaspiro[4.5]decane-2,4-dione702-62-5 2,4-Diaminophenoxyethanol70643-19-5 Hexamethylene diisocyanate822-06-0

Elsewhere

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