CAS RN: 1107467-72-0
5-(4-fluorophenyl)-1H-pyrazole-3-carbaldehyde
- Product code: SSC-011693
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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1107467-72-0 / 3-(4-fluorophenyl)-1H-pyrazole-5-carbaldehyde
5-(4-Fluorophenyl)-1H-pyrazole-3-carbaldehyde | 3-(4-fluorophenyl)-1H-pyrazole-5-carbaldehyde | MFCD10036215
Basic Information
CAS
1107467-72-0
Multi CAS
No
Molecular Formula
C10H7FN2O
Molecular Weight
190.170000
Exact Mass
190.054241
SMILES
C1=CC(=CC=C1C2=NNC(=C2)C=O)F
InChI
InChI=1S/C10H7FN2O/c11-8-3-1-7(2-4-8)10-5-9(6-14)12-13-10/h1-6H,(H,12,13)
InChIKey
DIEFGIFVAQALIZ-UHFFFAOYSA-N
Synonyms
5-(4-Fluorophenyl)-1H-pyrazole-3-carbaldehyde
3-(4-fluorophenyl)-1H-pyrazole-5-carbaldehyde
MFCD10036215
1H-Pyrazole-3-carboxaldehyde, 5-(4-fluorophenyl)-
SCHEMBL2359897
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.37
TPSA
45.75
LogP / Solubility
WLOGP
2.03
MLOGP
1.78
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.44
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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