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CAS 1703808-53-0 3,5-dibromo-4-cyanopyrazole molecular structure lightbox
CAS RN: 1703808-53-0

3,5-dibromo-4-cyanopyrazole

  • Product code: SSC-074931
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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: ＞97%
  • 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 1703808-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1703808-53-0 / 3,5-dibromo-1H-pyrazole-4-carbonitrile

Standard CAS: 1703808-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1703808-53-0
Multi CAS
No
Molecular Formula
C4HBr2N3
Molecular Weight
250.880000
Exact Mass
250.851670
SMILES
C(#N)C1=C(NN=C1Br)Br
InChI
InChI=1S/C4HBr2N3/c5-3-2(1-7)4(6)9-8-3/h(H,8,9)
InChIKey
NQJBMJZYLSAGHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.7
TPSA
52.47

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
2
Consensus LogP
1.8
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

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

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