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
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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1249294-23-2 / 5-(3,4-dimethylphenyl)-1H-pyrazole
Basic Information
CAS
1249294-23-2
Multi CAS
No
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
CC1=C(C=C(C=C1)C2=CC=NN2)C
InChI
InChI=1S/C11H12N2/c1-8-3-4-10(7-9(8)2)11-5-6-12-13-11/h3-7H,1-2H3,(H,12,13)
InChIKey
KAEURCIFOCLJFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.5
TPSA
28.68
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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