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CAS 657428-55-2 tert-butyl 3-iodopyrrolo[3,4-c]pyrazole-5(1H,4H,6H)-carboxylate molecular structure lightbox
CAS RN: 657428-55-2

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS657428-55-2
  • Purity/Analytical Methods: >99.0%
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657428-55-2 / tert-butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

Standard CAS: 657428-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
657428-55-2
Multi CAS
No
Molecular Formula
C10H14In3O2
Molecular Weight
335.140000
Exact Mass
335.013070
InChI
InChI=1S/C10H14IN3O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H,12,13)
InChIKey
YTTAUUCKFOALEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.79
TPSA
58.22

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
1.2
Consensus LogP
1.83
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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