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CAS 796084-57-6 1-(CHLOROACETYL)-3,5-DI-2-FURYL-4,5-DIHYDRO-1H-PYRAZOLE molecular structure lightbox
CAS RN: 796084-57-6

1-(CHLOROACETYL)-3,5-DI-2-FURYL-4,5-DIHYDRO-1H-PYRAZOLE

  • Product code: SSC-188736
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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: 0.25g
  • 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 796084-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

796084-57-6 / 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

Standard CAS: 796084-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796084-57-6
Multi CAS
No
Molecular Formula
C13H11CLN2O3
Molecular Weight
278.690000
Exact Mass
278.045820
InChI
InChI=1S/C13H11ClN2O3/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2
InChIKey
OPRWTSGLXDLNBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
68.88
TPSA
58.95

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
1.8
Consensus LogP
2.35
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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