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CAS 89088-51-7 1H-Pyrazole, 5-bromo-3-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl- molecular structure lightbox
CAS RN: 89088-51-7

1H-Pyrazole, 5-bromo-3-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260402 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS89088-51-7
  • Purity/Analytical Methods: >99.0%
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89088-51-7 / 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole

Standard CAS: 89088-51-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89088-51-7
Multi CAS
Yes
Molecular Formula
BC10H12Rn3
Molecular Weight
254.130000
Exact Mass
253.021460
InChI
InChI=1S/C10H12BrN3/c1-7-4-5-8(2)14(7)10-6-9(11)13(3)12-10/h4-6H,1-3H3
InChIKey
GNNTXRDKXGNTGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.71
TPSA
22.75

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.8
Consensus LogP
2.56
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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