CAS RN: 100957-85-5
1-BENZYL-3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250115 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20251128 | 1g | In stock | Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260318 | 250mg | In stock | Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250619 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS100957-85-5
- Purity/Analytical Methods: >99.0%
100957-85-5 / 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid
1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid | DTXSID20372534 | RefChem:228035
Basic Information
CAS
100957-85-5
Multi CAS
No
Molecular Formula
C15H18N2O2
Molecular Weight
258.320000
Exact Mass
258.136828
SMILES
CC(C)(C)C1=NN(C(=C1)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
InChIKey
IJXYLILRNVOJNF-UHFFFAOYSA-N
Synonyms
1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
DTXSID20372534
RefChem:228035
DTXCID20323566
1-BENZYL-3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.43
TPSA
55.12
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
3.4
Consensus LogP
2.97
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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