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CAS 1218791-05-9 3-(tert-Butyl)-5-iodo-1H-pyrazole molecular structure lightbox
CAS RN: 1218791-05-9

3-(tert-Butyl)-5-iodo-1H-pyrazole

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-024675
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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: 5g
  • 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 1218791-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1218791-05-9 / 5-tert-butyl-3-iodo-1H-pyrazole

Standard CAS: 1218791-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218791-05-9
Multi CAS
No
Molecular Formula
C7H11IN2
Molecular Weight
250.080000
Exact Mass
249.996700
SMILES
CC(C)(C)C1=CC(=NN1)I
InChI
InChI=1S/C7H11IN2/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H,9,10)
InChIKey
QLPPZOPSXKIOCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50
TPSA
28.68

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

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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