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CAS 2095516-88-2 ethyl 1-benzyl-5-chloro-4-(2-methoxyvinyl)-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 2095516-88-2

ethyl 1-benzyl-5-chloro-4-(2-methoxyvinyl)-1H-pyrazole-3-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 100mg / 1g Out of stock 15 business days Inquiry
  • Product code: SSC-099369
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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 2095516-88-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2095516-88-2 / ethyl 1-benzyl-5-chloro-4-[(E)-2-methoxyethenyl]pyrazole-3-carboxylate

Standard CAS: 2095516-88-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2095516-88-2
Multi CAS
No
Molecular Formula
C16H17ClN2O3
Molecular Weight
320.770000
Exact Mass
320.092770
SMILES
CCOC(=O)C1=NN(C(=C1/C=C/OC)Cl)CC2=CC=CC=C2
InChI
InChI=1S/C16H17ClN2O3/c1-3-22-16(20)14-13(9-10-21-2)15(17)19(18-14)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3/b10-9+
InChIKey
MBNHOJSAYLEUDM-MDZDMXLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
84.78
TPSA
53.35

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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