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CAS 208944-53-0 ETHYL 1-(3,4-DICHLOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 208944-53-0

ETHYL 1-(3,4-DICHLOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE

  • Product code: SSC-098326
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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 208944-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

208944-53-0 / ethyl 1-(3,4-dichlorophenyl)-5-methylpyrazole-4-carboxylate

Standard CAS: 208944-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208944-53-0
Multi CAS
No
Molecular Formula
C13H12Cl2N2O2
Molecular Weight
299.150000
Exact Mass
298.027583
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC(=C(C=C2)Cl)Cl)C
InChI
InChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)10-7-16-17(8(10)2)9-4-5-11(14)12(15)6-9/h4-7H,3H2,1-2H3
InChIKey
INZICLZTSHHVLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
74.28
TPSA
44.12

LogP / Solubility

WLOGP
3.66
MLOGP
3.24
XLogP3
3.8
Consensus LogP
3.57
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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