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CAS 197094-18-1 4H-Pyrrolo[1,2-b]pyrazol-4-one,5,6-dihydro-(9CI) molecular structure lightbox
CAS RN: 197094-18-1

4H-Pyrrolo[1,2-b]pyrazol-4-one,5,6-dihydro-(9CI)

  • Product code: SSC-092968
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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 197094-18-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

197094-18-1 / 5,6-dihydropyrrolo[1,2-b]pyrazol-4-one

Standard CAS: 197094-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197094-18-1
Multi CAS
No
Molecular Formula
C6H6N2O
Molecular Weight
122.120000
Exact Mass
122.048013
SMILES
C1CN2C(=CC=N2)C1=O
InChI
InChI=1S/C6H6N2O/c9-6-2-4-8-5(6)1-3-7-8/h1,3H,2,4H2
InChIKey
CYFAKPWBCXWXDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
3
Molar refractivity
31.17
TPSA
34.89

LogP / Solubility

WLOGP
0.47
MLOGP
0.4
Consensus LogP
0.29
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
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)
-3.13

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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