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CAS 1374257-90-5 ETHYL 5-BROMO-1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 1374257-90-5

ETHYL 5-BROMO-1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXYLATE

  • Product code: SSC-046970
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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 1374257-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1374257-90-5 / ethyl 5-bromo-1-propan-2-ylpyrazole-4-carboxylate

Standard CAS: 1374257-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374257-90-5
Multi CAS
No
Molecular Formula
C9H13BrN2O2
Molecular Weight
261.120000
Exact Mass
260.016040
SMILES
CCOC(=O)C1=C(N(N=C1)C(C)C)Br
InChI
InChI=1S/C9H13BrN2O2/c1-4-14-9(13)7-5-11-12(6(2)3)8(7)10/h5-6H,4H2,1-3H3
InChIKey
XBFFWXCMGUSKSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.27
TPSA
44.12

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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