CAS RN: 1691-93-6
4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTT1286
- Purity/Analytical Methods: >96.0%(T)
1691-93-6 / 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-4H-pyrazol-3-one
Basic Information
CAS
1691-93-6
Multi CAS
No
Molecular Formula
C12H9F3N2O2
Molecular Weight
270.210000
Exact Mass
270.061612
SMILES
CC1=NN(C(=O)C1C(=O)C(F)(F)F)C2=CC=CC=C2
InChI
InChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
VXIIAPOORVGKBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.59
TPSA
49.74
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.12
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
-
Ammonium 1-Pyrrolidinecarbodithioate [Reagent for Atomic Absorption Analysis]
- CAS RN: 5108-96-3
- Product Code: SSC-157875
-
-
3-(2-Pyridyl)-5,6-bis(4-sulfophenyl)-1,2,4-triazine Disodium Salt Hydrate
- CAS RN: 28048-33-1
- Product Code: SSC-128684
-
-
Potassium Isopropylxanthate
- CAS RN: 140-92-1
- Product Code: ICTI0177
- Purity/Analytical method: >98.0%(T)
![CAS 5108-96-3 Ammonium 1-Pyrrolidinecarbodithioate [Reagent for Atomic Absorption Analysis] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p0644-jpgcontextbwfzdgvyfhjvb3r8mzaxnzf8aw1hz2uvanblz3xoodevadjmlzg5mze5mti2ndy2odyvuda2ndquanbnfgrjndywnmzhodlhngu5mdkzyzjjy2vjndu4m2vmzte3njm2nmyxnza5ndjkodnky2u5ywjkmda1yti2odhmzmy.jpeg)
