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CAS 1303967-24-9 4-Bromo-3,5-(dimethyl-d6)-pyrazole molecular structure lightbox
CAS RN: 1303967-24-9

4-Bromo-3,5-(dimethyl-d6)-pyrazole

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250831 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889898
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1303967-24-9 / 4-bromo-3,5-bis(trideuteriomethyl)-1H-pyrazole

Standard CAS: 1303967-24-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1303967-24-9
Multi CAS
No
Molecular Formula
C5H7BrN2
Molecular Weight
181.060000
Exact Mass
180.016920
SMILES
[2H]C([2H])([2H])C1=C(C(=NN1)C([2H])([2H])[2H])Br
InChI
InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)/i1D3,2D3
InChIKey
RISOHYOEPYWKOB-WFGJKAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.76
TPSA
28.68

LogP / Solubility

WLOGP
1.79
MLOGP
1.57
XLogP3
1.7
Consensus LogP
1.69
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

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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