3-tert-Butyl-4,5-dihydro-1H-pyrazol-5-one

C₇H₁₂N₂OCAS 29211-68-5140.19 g/mol

Open in Covalent MOL file

Amide Hydrazone Lactam

Properties

Molecular formula: C₇H₁₂N₂O
Molar mass: 140.19 g/mol
Exact mass: 140.0950 Da
logP: 0.91Crippen estimate
Polar surface area: 41.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

29211-68-5

SMILES

CC(C)(C)C1=NNC(=O)C1

InChIKey

VDNOHRWEOSDGQX-UHFFFAOYSA-N

InChI

InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)

Weigh it out

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

Names and synonyms

1 names

3-tert-Butyl-2-pyrazolin-5-one

Work with 3-tert-Butyl-4,5-dihydro-1H-pyrazol-5-one

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-Propyl-1,4-dihydropyrazol-5-one29211-70-942 % similar 2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-437 % similar 6-Oxo-1,4,5,6-tetrahydropyridazin-3-carboxylic acid27372-38-934 % similar 5,5-Dimethylpiperidine-2,4-dione118263-81-331 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-430 % similar 5,5-Dimethylpyrrolidin-2-one5165-28-630 % similar Pivaloylacetonitrile59997-51-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N,N'-Di-2-propen-1-ylurea1801-72-5 2-Cyano-N,N-diethylacetamide26391-06-0 1-Methyl-3-n-propyl-2-pyrazolin-5-one31272-04-5 4-Morpholinepropanenitrile4542-47-6 3-Amino-5-tert-butylisoxazole55809-36-4 2-Morpholinoethyl isocyanide78375-48-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook