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CAS 1517800-84-8 Ethanone, 1-[3-(4-bromo-1H-pyrazol-1-yl)phenyl]- molecular structure lightbox
CAS RN: 1517800-84-8

Ethanone, 1-[3-(4-bromo-1H-pyrazol-1-yl)phenyl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1517800-84-8
  • Purity/Analytical Methods: >99.0%
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1517800-84-8 / 1-[3-(4-bromopyrazol-1-yl)phenyl]ethanone

Standard CAS: 1517800-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1517800-84-8
Multi CAS
No
Molecular Formula
C11H9BrN2O
Molecular Weight
265.110000
Exact Mass
263.989830
SMILES
CC(=O)C1=CC(=CC=C1)N2C=C(C=N2)Br
InChI
InChI=1S/C11H9BrN2O/c1-8(15)9-3-2-4-11(5-9)14-7-10(12)6-13-14/h2-7H,1H3
InChIKey
RYYSSVPZXMOWOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.27
TPSA
34.89

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.3
Consensus LogP
2.55
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.32

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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