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CAS 110821-39-1 ETHYL 5-BROMO-1-(3-CHLOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 110821-39-1

ETHYL 5-BROMO-1-(3-CHLOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLATE

  • Product code: SSC-011774
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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 110821-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

110821-39-1 / ethyl 5-bromo-1-(3-chlorophenyl)pyrazole-4-carboxylate

ETHYL 5-BROMO-1-(3-CHLOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLATE | DTXSID00377229 | RefChem:344282

Standard CAS: 110821-39-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110821-39-1
Multi CAS
Yes
Molecular Formula
C12H10BrClN2O2
Molecular Weight
329.570000
Exact Mass
327.961420
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC(=CC=C2)Cl)Br
InChI
InChI=1S/C12H10BrClN2O2/c1-2-18-12(17)10-7-15-16(11(10)13)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
InChIKey
YOCBKBMHHLOLPG-UHFFFAOYSA-N
Synonyms
ETHYL 5-BROMO-1-(3-CHLOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLATE DTXSID00377229 RefChem:344282 DTXCID60328257 ethyl 5-bromo-1-(3-chlorophenyl)pyrazole-4-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.23
TPSA
44.12

LogP / Solubility

WLOGP
3.46
MLOGP
3.06
XLogP3
3.8
Consensus LogP
3.44
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

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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