CAS RN: 1588441-29-5
3-(tert-Butyl)-4-Methyl-1H-pyrazole
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.20251125 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1588441-29-5
- Purity/Analytical Methods: >99.0%
1588441-29-5 / 5-tert-butyl-4-methyl-1H-pyrazole
Basic Information
CAS
1588441-29-5
Multi CAS
No
Molecular Formula
C8H14N2
Molecular Weight
138.210000
Exact Mass
138.115698
SMILES
CC1=C(NN=C1)C(C)(C)C
InChI
InChI=1S/C8H14N2/c1-6-5-9-10-7(6)8(2,3)4/h5H,1-4H3,(H,9,10)
InChIKey
ARNQGHOVSRHJPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.02
TPSA
28.68
LogP / Solubility
WLOGP
2.02
MLOGP
1.77
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
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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