CAS RN: 1443279-33-1
1-(2-Fluoroethyl)-3-methyl-1H-pyrazole-5-carboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1443279-33-1
- Purity/Analytical Methods: >99.0%
1443279-33-1 / 2-(2-fluoroethyl)-5-methylpyrazole-3-carboxylic acid
Basic Information
CAS
1443279-33-1
Multi CAS
No
Molecular Formula
C7H9FN2O2
Molecular Weight
172.160000
Exact Mass
172.064806
SMILES
CC1=NN(C(=C1)C(=O)O)CCF
InChI
InChI=1S/C7H9FN2O2/c1-5-4-6(7(11)12)10(9-5)3-2-8/h4H,2-3H2,1H3,(H,11,12)
InChIKey
POTGHTAZHAJKGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.9
TPSA
55.12
LogP / Solubility
WLOGP
0.86
MLOGP
0.75
XLogP3
0.8
Consensus LogP
0.8
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-3.16
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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