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CAS 1196153-31-7 tert-butyl 3-amino-6-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate molecular structure lightbox
CAS RN: 1196153-31-7

tert-butyl 3-amino-6-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

  • Product code: SSC-020221
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1196153-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 5 In Stock Beijing Inquiry

1196153-31-7 / tert-butyl 3-amino-6-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-amino-6-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate | 3-Amino-5-Boc-6-ethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole | MFCD10566543

Standard CAS: 1196153-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196153-31-7
Multi CAS
No
Molecular Formula
C12H20N4O2
Molecular Weight
252.310000
Exact Mass
252.158626
SMILES
CCC1C2=C(CN1C(=O)OC(C)(C)C)C(=NN2)N
InChI
InChI=1S/C12H20N4O2/c1-5-8-9-7(10(13)15-14-9)6-16(8)11(17)18-12(2,3)4/h8H,5-6H2,1-4H3,(H3,13,14,15)
InChIKey
XPBMVQGCOXDKGN-UHFFFAOYSA-N
Synonyms
tert-butyl 3-amino-6-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate 3-Amino-5-Boc-6-ethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole MFCD10566543 Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-amino-6-ethyl-4,6-dihydro-, 1,1-dimethylethyl ester 1,1-Dimethylethyl 3-amino-6-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.81
TPSA
84.24

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
1.1
Consensus LogP
1.74
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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