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CAS 2241872-06-8 5-bromo-4-(methyl-d3)-1H-pyrazole-3-d molecular structure lightbox
CAS RN: 2241872-06-8

5-bromo-4-(methyl-d3)-1H-pyrazole-3-d

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260106 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINH889632
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2241872-06-8 / 5-bromo-3-deuterio-4-(trideuteriomethyl)-1H-pyrazole

Standard CAS: 2241872-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2241872-06-8
Multi CAS
No
Molecular Formula
C4H5BrN2
Molecular Weight
165.020000
Exact Mass
163.988720
SMILES
[2H]C1=NNC(=C1C([2H])([2H])[2H])Br
InChI
InChI=1S/C4H5BrN2/c1-3-2-6-7-4(3)5/h2H,1H3,(H,6,7)/i1D3,2D
InChIKey
NIKFLRLLYKEJJK-MZCSYVLQSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.02
TPSA
28.68

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.6
Consensus LogP
1.46
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-2.65

Drug-likeness / Medicinal Chemistry

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

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