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CAS 1026853-23-5 5-tert-butyl 3-ethyl 4,6-dihydropyrrolo[3,4-c]pyrazole-3,5(1H)-dicarboxylate molecular structure lightbox
CAS RN: 1026853-23-5

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

  • Product code: SSC-003990
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1026853-23-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1026853-23-5 / 5-O-tert-butyl 3-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3,5-dicarboxylate

5-tert-butyl 3-ethyl 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate | 5-tert-butyl 3-ethyl 1H,4H,5H,6H-pyrrolo(3,4-c)pyrazole-3,5-dicarboxylate | RefChem:537829

Standard CAS: 1026853-23-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1026853-23-5
Multi CAS
No
Molecular Formula
C13H19N3O4
Molecular Weight
281.310000
Exact Mass
281.137556
SMILES
CCOC(=O)C1=NNC2=C1CN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H19N3O4/c1-5-19-11(17)10-8-6-16(7-9(8)14-15-10)12(18)20-13(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKey
MHWYLDOKAIBUKI-UHFFFAOYSA-N
Synonyms
5-tert-butyl 3-ethyl 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate 5-tert-butyl 3-ethyl 1H,4H,5H,6H-pyrrolo(3,4-c)pyrazole-3,5-dicarboxylate RefChem:537829 961-625-0 5-tert-Butyl 3-ethyl 4,6-dihydropyrrolo[3,4-c]pyrazole-3,5(1H)-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.03
TPSA
84.52

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.1
Consensus LogP
1.52
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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, and P501

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