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CAS 1159826-63-7 1-(4-BROMOBENZYL)-1H-PYRAZOLE molecular structure lightbox
CAS RN: 1159826-63-7

1-(4-BROMOBENZYL)-1H-PYRAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260214 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1159826-63-7
  • Purity/Analytical Methods: >99.0%
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1159826-63-7 / 1-[(4-bromophenyl)methyl]pyrazole

1-(4-Bromobenzyl)-1H-pyrazole | 1-[(4-bromophenyl)methyl]-1H-pyrazole | 1-[(4-bromophenyl)methyl]pyrazole

Standard CAS: 1159826-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159826-63-7
Multi CAS
No
Molecular Formula
C10H9BrN2
Molecular Weight
237.100000
Exact Mass
235.994910
SMILES
C1=CN(N=C1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C10H9BrN2/c11-10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8H2
InChIKey
JWKUEIBUDOSNAH-UHFFFAOYSA-N
Synonyms
1-(4-Bromobenzyl)-1H-pyrazole 1-[(4-bromophenyl)methyl]-1H-pyrazole 1-[(4-bromophenyl)methyl]pyrazole 1H-Pyrazole, 1-[(4-bromophenyl)methyl]- MFCD12068403

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.47
TPSA
17.82

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.25

Drug-likeness / Medicinal Chemistry

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

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