CAS RN: 1814920-62-1
1-(3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)ethanone
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.20250618 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1814920-62-1
- Purity/Analytical Methods: >99.0%
1814920-62-1 / 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone
Basic Information
CAS
1814920-62-1
Multi CAS
No
Molecular Formula
C7H8F2N2O
Molecular Weight
174.150000
Exact Mass
174.060469
SMILES
CC(=O)C1=CN(N=C1C(F)F)C
InChI
InChI=1S/C7H8F2N2O/c1-4(12)5-3-11(2)10-6(5)7(8)9/h3,7H,1-2H3
InChIKey
BEZVCXLDJHKSQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.17
TPSA
34.89
LogP / Solubility
WLOGP
1.56
MLOGP
1.37
XLogP3
0.6
Consensus LogP
1.18
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.67
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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