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CAS 2228374-35-2 1-(4-Nitro-1H-pyrazol-5-yl)ethanone molecular structure lightbox
CAS RN: 2228374-35-2

1-(4-Nitro-1H-pyrazol-5-yl)ethanone

  • Product code: SSC-108003
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2228374-35-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

2228374-35-2 / 1-(4-nitro-1H-pyrazol-5-yl)ethanone

Standard CAS: 2228374-35-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2228374-35-2
Multi CAS
No
Molecular Formula
C5H5N3O3
Molecular Weight
155.110000
Exact Mass
155.033091
SMILES
CC(=O)C1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O3/c1-3(9)5-4(8(10)11)2-6-7-5/h2H,1H3,(H,6,7)
InChIKey
LJGXIJAVQQCOIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
35.25
TPSA
88.89

LogP / Solubility

WLOGP
0.52
MLOGP
0.45
XLogP3
0.1
Consensus LogP
0.36
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

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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