CAS 398491-59-3|tert-butyl 3-amino-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate|tert-Butyl 3-Amino-4,6-dihydropyrrolo[3,4-c]-pyrazole-5(1H)-carboxylate|tert-butyl 3-amino-1H,4H,6H-pyrrolo[3,4-c]...

General Information

Structure

Molecular Formula

C₁₀H₁₆N₄O₂

Molecular Mass

224.25964

Exact Mass

224.12732577

Charge

InChI

InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H3,11,12,13)

InChIKey

BEVRTOCHMXNPLY-UHFFFAOYSA-N

Canonic Smiles

O=C(N1Cc2c(C1)c(n[nH]2)N)OC(C)(C)C

Isomeric Smiles

c12c([nH]nc1N)CN(C(=O)OC(C)(C)C)C2

Calculated Properties

JChem

Acid pKa

15.130298

H Acceptors

H Donor

LogD (pH = 5.5)

0.5513386

LogD (pH = 7.4)

0.5556761

Log P

0.5557317

Molar Refractivity

61.4345

Polarizability

22.380821

Polar Surface Area

84.24

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 3-amino-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

Synonyms

tert-Butyl 3-Amino-4,6-dihydropyrrolo[3,4-c]-pyrazole-5(1H)-carboxylatetert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate3-Amino-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole, N5-BOC protected3-Amino-5-(tert-butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoletert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

IUPAC Traditional name

tert-butyl 3-amino-1H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID