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CAS 942040-15-5 3-(2-METHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 942040-15-5

3-(2-METHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-208775
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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 942040-15-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

942040-15-5 / ethyl 3-(2-methylphenyl)-1H-pyrazole-5-carboxylate

Standard CAS: 942040-15-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
942040-15-5
Multi CAS
Yes
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c1-3-17-13(16)12-8-11(14-15-12)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H,14,15)
InChIKey
NUALAQVRUYQGTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.72
TPSA
54.98

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.8
Consensus LogP
2.54
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-2.31

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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