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CAS 333444-52-3 1-(3,4-DICHLORO-BENZYL)-4-NITRO-1H-PYRAZOLE molecular structure lightbox
CAS RN: 333444-52-3

1-(3,4-DICHLORO-BENZYL)-4-NITRO-1H-PYRAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250906 25mg / 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS333444-52-3
  • Purity/Analytical Methods: >99.0%
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333444-52-3 / 1-[(3,4-dichlorophenyl)methyl]-4-nitropyrazole

Standard CAS: 333444-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
333444-52-3
Multi CAS
No
Molecular Formula
C10H7CL2N3O2
Molecular Weight
272.080000
Exact Mass
270.991532
InChI
InChI=1S/C10H7Cl2N3O2/c11-9-2-1-7(3-10(9)12)5-14-6-8(4-13-14)15(16)17/h1-4,6H,5H2
InChIKey
PRYDAKMUWSCXRC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.45
TPSA
60.96

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
2.9
Consensus LogP
2.94
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly 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)
-2.15

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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