CAS RN: 864068-95-1
1-METHYL-3-PHENYL-1H-PYRAZOLE-5-CARBONYL CHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250109 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS864068-95-1
- Purity/Analytical Methods: >99.0%
864068-95-1 / 1-methyl-3-phenylpyrazole-5-carbonyl chloride
Basic Information
CAS
864068-95-1
Multi CAS
No
Molecular Formula
C11H9CLN2O
Molecular Weight
220.650000
Exact Mass
220.040341
InChI
InChI=1S/C11H9ClN2O/c1-14-10(11(12)15)7-9(13-14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
YTYWUDWSOXANNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.83
TPSA
34.89
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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