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CAS 956198-10-0 1-(2-CHLOROPHENYL)-3-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 956198-10-0

1-(2-CHLOROPHENYL)-3-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-211123
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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 956198-10-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

956198-10-0 / 1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde

Standard CAS: 956198-10-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
956198-10-0
Multi CAS
No
Molecular Formula
C17H13CLN2O
Molecular Weight
296.700000
Exact Mass
296.071641
InChI
InChI=1S/C17H13ClN2O/c1-12-6-8-13(9-7-12)17-14(11-21)10-20(19-17)16-5-3-2-4-15(16)18/h2-11H,1H3
InChIKey
MROCUPUUSXGKGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
84.13
TPSA
34.89

LogP / Solubility

WLOGP
4.31
MLOGP
3.81
XLogP3
4
Consensus LogP
4.04
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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