3-tert-Butyl-1-methyl-1H-pyrazole-5-carboxylic acid

C₉H₁₄N₂O₂CAS 175277-11-9182.22 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₉H₁₄N₂O₂
Molar mass: 182.22 g/mol
Exact mass: 182.1055 Da
logP: 1.42Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

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

Aggregated from 2 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

175277-11-9

SMILES

CC(C)(C)C1=NN(C(=C1)C(=O)O)C

InChIKey

SFSXXMXHJOSBAZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(8(12)13)11(4)10-7/h5H,1-4H3,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Work with 3-tert-Butyl-1-methyl-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-carbonyl chloride160842-62-662 % similar 1,3-Dimethylpyrazole-5-carboxylic acid5744-56-961 % similar 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid139755-99-057 % similar 3-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-5-amine118430-73-249 % similar 1-Methyl-1H-pyrazole-5-carboxylic acid16034-46-147 % similar 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-245 % similar 3,5-Bis(tert-butyl)benzoic acid16225-26-642 % similar 5-tert-Butylisophthalic acid2359-09-342 % similar

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

Same formula

1-Boc-3-cyanoazetidine142253-54-1 5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl ester78208-72-7

Elsewhere

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