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CAS 132449-90-2 1-(4-bromobutyl)-4-chloro-1H-pyrazole molecular structure lightbox
CAS RN: 132449-90-2

1-(4-bromobutyl)-4-chloro-1H-pyrazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS132449-90-2
  • Purity/Analytical Methods: >99.0%
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132449-90-2 / 1-(4-bromobutyl)-4-chloropyrazole

Standard CAS: 132449-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132449-90-2
Multi CAS
No
Molecular Formula
C7H10BrClN2
Molecular Weight
237.520000
Exact Mass
235.971590
SMILES
C1=C(C=NN1CCCCBr)Cl
InChI
InChI=1S/C7H10BrClN2/c8-3-1-2-4-11-6-7(9)5-10-11/h5-6H,1-4H2
InChIKey
YCMLLCRHFLBVDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
50.27
TPSA
17.82

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.3
Consensus LogP
2.47
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.24

Drug-likeness / Medicinal Chemistry

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

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