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CAS 1454848-24-8 tert-butyl((4-bromo-5-cyano-1-methyl-1H-pyrazol-3-yl)methyl)(methyl)carbamate molecular structure lightbox
CAS RN: 1454848-24-8

tert-butyl((4-bromo-5-cyano-1-methyl-1H-pyrazol-3-yl)methyl)(methyl)carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251002 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1454848-24-8
  • Purity/Analytical Methods: >99.0%
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1454848-24-8 / tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate

Standard CAS: 1454848-24-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1454848-24-8
Multi CAS
No
Molecular Formula
C12H17BrN4O2
Molecular Weight
329.190000
Exact Mass
328.053490
SMILES
CC(C)(C)OC(=O)N(C)CC1=NN(C(=C1Br)C#N)C
InChI
InChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8/h7H2,1-5H3
InChIKey
XXLRKGVZBYVBNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
73.32
TPSA
71.15

LogP / Solubility

WLOGP
2.42
MLOGP
2.15
XLogP3
1.7
Consensus LogP
2.09
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

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

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