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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1131-16-4 / 3,5-dimethyl-1-phenylpyrazole
3,5-Dimethyl-1-phenylpyrazole | 3,5-Dimethyl-1-phenyl-1H-pyrazole | Dimethylphenylpyrazole
Basic Information
CAS
1131-16-4
Multi CAS
Yes
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
CC1=CC(=NN1C2=CC=CC=C2)C
InChI
InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
ULPMPUPEFBDQQA-UHFFFAOYSA-N
Synonyms
3,5-Dimethyl-1-phenylpyrazole
3,5-Dimethyl-1-phenyl-1H-pyrazole
Dimethylphenylpyrazole
1H-Pyrazole, 3,5-dimethyl-1-phenyl-
Phenyldimethylpyrazole
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.04
TPSA
17.82
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
