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CAS 1152541-94-0 3-PYRIDIN-4-YL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 1152541-94-0

3-PYRIDIN-4-YL-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-014954
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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 1152541-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1152541-94-0 / 5-pyridin-4-yl-1H-pyrazole-4-carbaldehyde

3-Pyridin-4-yl-1H-pyrazole-4-carbaldehyde | 3-(Pyridin-4-yl)-1H-pyrazole-4-carbaldehyde | 5-Pyridin-4-yl-1H-pyrazole-4-carbaldehyde

Standard CAS: 1152541-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1152541-94-0
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
C1=CN=CC=C1C2=C(C=NN2)C=O
InChI
InChI=1S/C9H7N3O/c13-6-8-5-11-12-9(8)7-1-3-10-4-2-7/h1-6H,(H,11,12)
InChIKey
ASLOUQXKVUKLNX-UHFFFAOYSA-N
Synonyms
3-Pyridin-4-yl-1H-pyrazole-4-carbaldehyde 3-(Pyridin-4-yl)-1H-pyrazole-4-carbaldehyde 5-Pyridin-4-yl-1H-pyrazole-4-carbaldehyde MFCD08751327 3-(4-Pyridyl)-1H-pyrazole-4-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.21
TPSA
58.64

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
0.3
Consensus LogP
0.9
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-2.86

Drug-likeness / Medicinal Chemistry

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

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