tert-Butyl 3-amino-6,6-dimethyl-1H,4H,5H,6H-pyrrolo(3,4-c)pyrazole-5-carboxylate

C₁₂H₂₀N₄O₂CAS 398491-61-7252.32 g/mol

Open in Covalent MOL file

Carbamate Primary amine

Properties

Molecular formula: C₁₂H₂₀N₄O₂
Molar mass: 252.32 g/mol
Exact mass: 252.1586 Da
logP: 1.98Crippen estimate
Polar surface area: 84.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

398491-61-7

SMILES

CC1(C2=C(CN1C(=O)OC(C)(C)C)C(=NN2)N)C

InChIKey

XOQXOJPUZGHMLL-UHFFFAOYSA-N

InChI

InChI=1S/C12H20N4O2/c1-11(2,3)18-10(17)16-6-7-8(12(16,4)5)14-15-9(7)13/h6H2,1-5H3,(H3,13,14,15)

Weigh it out

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

Names and synonyms

1 names

tert-Butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-C]pyrazole-5(1H)-carboxylate

Work with tert-Butyl 3-amino-6,6-dimethyl-1H,4H,5H,6H-pyrrolo(3,4-c)pyrazole-5-carboxylate

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-Amino-2,6-dihydro-pyrrolo(3,4-c)pyrazole-5(4H)-carboxylic acid 1,1-dimethylethyl ester398491-59-359 % similar tert-Butyl 4,6-dihydropyrrolo(3,4-c)pyrazole-5(1H)-carboxylate1280210-79-838 % similar tert-Butyl 4,6-dihydropyrrolo(3,4-c)pyrazole-5(1H)-carboxylate657428-42-738 % similar tert-Butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate346593-03-137 % similar tert-Butyl 6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate230301-11-836 % similar tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-335 % similar 1-Boc-1-methylhydrazine21075-83-234 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4'-Azobis(4-cyano-1-pentanol)4693-47-4 Hexazinone51235-04-2

Elsewhere

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