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CAS 2006277-42-3 Methyl 1-(tert-Butyl)-5-(2,4-dichlorophenyl)pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 2006277-42-3

Methyl 1-(tert-Butyl)-5-(2,4-dichlorophenyl)pyrazole-3-carboxylate

  • Product code: SSC-094492
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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 2006277-42-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2006277-42-3 / methyl 1-tert-butyl-5-(2,4-dichlorophenyl)pyrazole-3-carboxylate

Standard CAS: 2006277-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-42-3
Multi CAS
No
Molecular Formula
C15H16Cl2N2O2
Molecular Weight
327.200000
Exact Mass
326.058883
SMILES
CC(C)(C)N1C(=CC(=N1)C(=O)OC)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H16Cl2N2O2/c1-15(2,3)19-13(8-12(18-19)14(20)21-4)10-6-5-9(16)7-11(10)17/h5-8H,1-4H3
InChIKey
XWVHTPWFJUPAFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
84.02
TPSA
44.12

LogP / Solubility

WLOGP
4.4
MLOGP
3.89
XLogP3
4.2
Consensus LogP
4.16
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59

Drug-likeness / Medicinal Chemistry

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

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