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CAS 61885-21-0 5-methyl-4-nitro-1H-pyrazol-3(2H)-one molecular structure lightbox
CAS RN: 61885-21-0

5-methyl-4-nitro-1H-pyrazol-3(2H)-one

  • Product code: SSC-170853
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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: ≥95%
  • 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 61885-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

61885-21-0 / 5-methyl-4-nitro-1,2-dihydropyrazol-3-one

Standard CAS: 61885-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61885-21-0
Multi CAS
No
Molecular Formula
C4H5N3O3
Molecular Weight
143.100000
Exact Mass
143.033091
InChI
InChI=1S/C4H5N3O3/c1-2-3(7(9)10)4(8)6-5-2/h1H3,(H2,5,6,8)
InChIKey
KUWHDICGEHGNFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
32.8
TPSA
91.79

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.08
XLogP3
0.1
Consensus LogP
-0.02
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very 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)
-3.65

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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