1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid

C13H14N2O2CAS 116344-17-3230.27 g/mol

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OOHNN
Carboxylic acid

Properties

Molecular formula
C13H14N2O2
Molar mass
230.27 g/mol
Exact mass
230.1055 Da
Melting point
112 °C
logP
2.52Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

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

Identifiers

CAS number
116344-17-3
SMILES
CCCc1c(C(=O)O)cnn1-c1ccccc1
InChIKey
CBYITWPSSDTYTN-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)

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Names and synonyms

2 names
  • 1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-propyl-
  • 1-Phenyl-5-propylpyrazole-4-carboxylic acid

Work with 1-Phenyl-5-propyl-1H-pyrazole-4-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

5-Methyl-1-phenylpyrazole-4-carboxylic acid91138-00-061 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-754 % similar 1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone6123-63-343 % similar Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate16078-71-043 % similar 5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride205113-77-542 % similar 1-Phenyl-1H-pyrazole-4-carboxylic acid1134-50-542 % similar Pyrazolo(1,5-a)pyridine-3-carboxylic acid16205-46-242 % similar Monobutyl phthalate131-70-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Cyclobutyl-5-phenylhydantoin125650-44-4 1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid5470-37-1

Elsewhere

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