CAS RN: 1017794-45-4
4-(1H-PYRAZOL-4-YL)BENZALDEHYDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250218 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1017794-45-4
- Purity/Analytical Methods: >99.0%
1017794-45-4 / 4-(1H-pyrazol-4-yl)benzaldehyde
4-(1H-Pyrazol-4-yl)benzaldehyde | MFCD08056280 | 4-(1h-pyrazole-4-yl)benzaldehyde
Basic Information
CAS
1017794-45-4
Multi CAS
No
Molecular Formula
C10H8N2O
Molecular Weight
172.180000
Exact Mass
172.063663
SMILES
C1=CC(=CC=C1C=O)C2=CNN=C2
InChI
InChI=1S/C10H8N2O/c13-7-8-1-3-9(4-2-8)10-5-11-12-6-10/h1-7H,(H,11,12)
InChIKey
ULWUAGMJLPHDGD-UHFFFAOYSA-N
Synonyms
4-(1H-Pyrazol-4-yl)benzaldehyde
MFCD08056280
4-(1h-pyrazole-4-yl)benzaldehyde
4-pyrazol-4-ylbenzaldehyde
YSZC1003
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.41
TPSA
45.75
LogP / Solubility
WLOGP
1.89
MLOGP
1.66
XLogP3
1.3
Consensus LogP
1.62
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
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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