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CAS 1048930-76-2 ethyl 5-(4-bromophenyl)-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 1048930-76-2

ethyl 5-(4-bromophenyl)-1H-pyrazole-3-carboxylate

  • Product code: SSC-006625
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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 1048930-76-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1048930-76-2 / ethyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

Ethyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate | DTXSID10347832 | RefChem:343182

Standard CAS: 1048930-76-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1048930-76-2
Multi CAS
Yes
Molecular Formula
C12H11BrN2O2
Molecular Weight
295.130000
Exact Mass
294.000390
SMILES
CCOC(=O)C1=CC(=NN1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKey
VCEOMTVGHVZJDJ-UHFFFAOYSA-N
Synonyms
Ethyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate DTXSID10347832 RefChem:343182 DTXCID40298904 ethyl 5-(4-bromophenyl)-1H-pyrazole-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.68
TPSA
54.98

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
3.1
Consensus LogP
2.93
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
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)
-2.38

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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