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CAS 489408-45-9 1H-Pyrazole,1-acetyl-3,5-dimethyl-4-nitro-(9CI) molecular structure lightbox
CAS RN: 489408-45-9

1H-Pyrazole,1-acetyl-3,5-dimethyl-4-nitro-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS489408-45-9
  • Purity/Analytical Methods: >99.0%
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489408-45-9 / 1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

Standard CAS: 489408-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
489408-45-9
Multi CAS
No
Molecular Formula
C7H9N3O3
Molecular Weight
183.160000
Exact Mass
183.064391
InChI
InChI=1S/C7H9N3O3/c1-4-7(10(12)13)5(2)9(8-4)6(3)11/h1-3H3
InChIKey
LZWZEPXLZCUCNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
44.66
TPSA
78.03

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
0.7
Consensus LogP
0.9
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-3.08

Drug-likeness / Medicinal Chemistry

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

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