CAS RN: 1525641-12-6
(3-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
- Product code: SSC-062349
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1525641-12-6 / [5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
Basic Information
CAS
1525641-12-6
Multi CAS
No
Molecular Formula
C5H6F3N3
Molecular Weight
165.120000
Exact Mass
165.051382
SMILES
C1=NNC(=C1CN)C(F)(F)F
InChI
InChI=1S/C5H6F3N3/c6-5(7,8)4-3(1-9)2-10-11-4/h2H,1,9H2,(H,10,11)
InChIKey
CLPPCPIPIUXYDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.48
TPSA
54.7
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
Consensus LogP
0.56
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-3.1
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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![CAS 1527473-30-8 5-(1-Methyl-1H-pyrazol-4-yl)-4-(4-morpholinyl)-7H-Pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1527473-30-8.gif)
