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CAS 175276-41-2 3-(4-AMINOPHENYL)-4-BROMO-1-METHYLPYRAZOLE molecular structure lightbox
CAS RN: 175276-41-2

3-(4-AMINOPHENYL)-4-BROMO-1-METHYLPYRAZOLE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS175276-41-2
  • Purity/Analytical Methods: >99.0%
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175276-41-2 / 4-(4-bromo-1-methylpyrazol-3-yl)aniline

Standard CAS: 175276-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175276-41-2
Multi CAS
No
Molecular Formula
C10H10BrN3
Molecular Weight
252.110000
Exact Mass
251.005810
SMILES
CN1C=C(C(=N1)C2=CC=C(C=C2)N)Br
InChI
InChI=1S/C10H10BrN3/c1-14-6-9(11)10(13-14)7-2-4-8(12)5-3-7/h2-6H,12H2,1H3
InChIKey
JLWUWUJJHGPJCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.76
TPSA
43.84

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
1.9
Consensus LogP
2.16
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

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

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