CAS RN: 1005613-67-1
1-(1-ETHYL-5-METHYL-1H-PYRAZOL-4-YL)-4,4-DIFLUOROBUTANE-1,3-DIONE
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- Product code: starshine_CAS1005613-67-1
- Purity/Analytical Methods: >99.0%
1005613-67-1 / 1-(1-ethyl-5-methylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione
Basic Information
CAS
1005613-67-1
Multi CAS
Yes
Molecular Formula
C10H12F2N2O2
Molecular Weight
230.210000
Exact Mass
230.086684
SMILES
CCN1C(=C(C=N1)C(=O)CC(=O)C(F)F)C
InChI
InChI=1S/C10H12F2N2O2/c1-3-14-6(2)7(5-13-14)8(15)4-9(16)10(11)12/h5,10H,3-4H2,1-2H3
InChIKey
FUHLZLWYIZRQOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
52.6
TPSA
51.96
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.3
Consensus LogP
1.45
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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