CAS RN: 135590-91-9
Mefenpyr-diethyl
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: ICTM2604
- Purity/Analytical Methods: >98.0%(HPLC)
135590-91-9 / diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
Basic Information
CAS
135590-91-9
Multi CAS
No
Molecular Formula
C16H18Cl2N2O4
Molecular Weight
373.200000
Exact Mass
372.064362
SMILES
CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
InChIKey
OPGCOAPTHCZZIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
92.66
TPSA
68.2
LogP / Solubility
WLOGP
3.44
MLOGP
3.05
XLogP3
3.9
Consensus LogP
3.46
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (99.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
