CAS RN: 1005612-96-3
1-(1,5-DIMETHYL-1H-PYRAZOL-4-YL)-4,4,4-TRIFLUORO-BUTANE-1,3-DIONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1005612-96-3
- Purity/Analytical Methods: >99.0%
1005612-96-3 / 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione | 1-(1,5-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-butane-1,3-dione | 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
Basic Information
CAS
1005612-96-3
Multi CAS
Yes
Molecular Formula
C9H9F3N2O2
Molecular Weight
234.170000
Exact Mass
234.061612
SMILES
CC1=C(C=NN1C)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C9H9F3N2O2/c1-5-6(4-13-14(5)2)7(15)3-8(16)9(10,11)12/h4H,3H2,1-2H3
InChIKey
MMOYOWMITIFWRI-UHFFFAOYSA-N
Synonyms
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
1-(1,5-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-butane-1,3-dione
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluoro-butane-1,3-dione
MFCD03419773
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
47.95
TPSA
51.96
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
1.3
Consensus LogP
1.33
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-3.13
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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