CAS RN: 1005585-32-9
4,4-DIFLUORO-1-(1-METHYL-1H-PYRAZOL-4-YL)-BUTANE-1,3-DIONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1005585-32-9
- Purity/Analytical Methods: >99.0%
1005585-32-9 / 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione
4,4-difluoro-1-(1-methyl-1H-pyrazol-4-yl)butane-1,3-dione | 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione | 4,4-Difluoro-1-(1-methyl-1H-pyrazol-4-yl)-butane-1,3-dione
Basic Information
CAS
1005585-32-9
Multi CAS
Yes
Molecular Formula
C8H8F2N2O2
Molecular Weight
202.160000
Exact Mass
202.055384
SMILES
CN1C=C(C=N1)C(=O)CC(=O)C(F)F
InChI
InChI=1S/C8H8F2N2O2/c1-12-4-5(3-11-12)6(13)2-7(14)8(9)10/h3-4,8H,2H2,1H3
InChIKey
BXJRUTLAZQIMMQ-UHFFFAOYSA-N
Synonyms
4,4-difluoro-1-(1-methyl-1H-pyrazol-4-yl)butane-1,3-dione
4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione
4,4-Difluoro-1-(1-methyl-1H-pyrazol-4-yl)-butane-1,3-dione
MFCD04967127
SCHEMBL27229134
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
43.17
TPSA
51.96
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.6
Consensus LogP
0.72
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-3.37
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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