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CAS 596844-18-7 5,6-dihydrocyclopenta[c]pyrazol-4(1H)-one molecular structure lightbox
CAS RN: 596844-18-7

5,6-dihydrocyclopenta[c]pyrazol-4(1H)-one

  • Product code: SSC-168215
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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 596844-18-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

596844-18-7 / 5,6-dihydro-1H-cyclopenta[d]pyrazol-4-one

Standard CAS: 596844-18-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
596844-18-7
Multi CAS
No
Molecular Formula
C6H6N2O
Molecular Weight
122.120000
Exact Mass
122.048013
InChI
InChI=1S/C6H6N2O/c9-6-2-1-5-4(6)3-7-8-5/h3H,1-2H2,(H,7,8)
InChIKey
FBAMWFMIJZIVKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.24
TPSA
45.75

LogP / Solubility

WLOGP
0.54
MLOGP
0.46
Consensus LogP
0.33
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very 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
Leadlikeness
No
Synthetic Accessibility
1.5

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