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CAS 1153042-50-2 1-(2-Bromophenyl)pyrazole-4-carbaldehyde molecular structure lightbox
CAS RN: 1153042-50-2

1-(2-Bromophenyl)pyrazole-4-carbaldehyde

  • Product code: SSC-015059
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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 1153042-50-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1153042-50-2 / 1-(2-bromophenyl)pyrazole-4-carbaldehyde

1-(2-bromophenyl)pyrazole-4-carbaldehyde | 1-(2-Bromophenyl)-1H-pyrazole-4-carbaldehyde | MFCD09054741

Standard CAS: 1153042-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1153042-50-2
Multi CAS
No
Molecular Formula
C10H7BrN2O
Molecular Weight
251.080000
Exact Mass
249.974180
SMILES
C1=CC=C(C(=C1)N2C=C(C=N2)C=O)Br
InChI
InChI=1S/C10H7BrN2O/c11-9-3-1-2-4-10(9)13-6-8(7-14)5-12-13/h1-7H
InChIKey
NUURKSIVEHOZPG-UHFFFAOYSA-N
Synonyms
1-(2-bromophenyl)pyrazole-4-carbaldehyde 1-(2-Bromophenyl)-1H-pyrazole-4-carbaldehyde MFCD09054741 BS-30145 SY513212

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.65
TPSA
34.89

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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