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CAS 1185320-07-3 4-Bromo-1,3-(dimethyl-d6)-pyrazole molecular structure lightbox
CAS RN: 1185320-07-3

4-Bromo-1,3-(dimethyl-d6)-pyrazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260613 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889867
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1185320-07-3 / 4-bromo-1,3-bis(trideuteriomethyl)pyrazole

4-Bromo-1,3-(dimethyl-d6)-pyrazole | 4-Bromo-1,3-(dimethyl-d6)pyrazole | AKOS015944268

Standard CAS: 1185320-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185320-07-3
Multi CAS
No
Molecular Formula
C5H7BrN2
Molecular Weight
181.060000
Exact Mass
180.016920
SMILES
[2H]C([2H])([2H])C1=NN(C=C1Br)C([2H])([2H])[2H]
InChI
InChI=1S/C5H7BrN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3/i1D3,2D3
InChIKey
UESOBPUTZLYSGI-WFGJKAKNSA-N
Synonyms
4-Bromo-1,3-(dimethyl-d6)-pyrazole 4-Bromo-1,3-(dimethyl-d6)pyrazole AKOS015944268 CS-17693 F92444

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
35.65
TPSA
17.82

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.37
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-2.73

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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