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CAS 1006333-28-3 4,4-difluoro-1-(1-methyl-1H-pyrazol-3-yl)butane-1,3-dione molecular structure lightbox
CAS RN: 1006333-28-3

4,4-difluoro-1-(1-methyl-1H-pyrazol-3-yl)butane-1,3-dione

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250203 100mg Out of stock Inquiry
Batchno.20250308 50mg Out of stock Inquiry
  • Product code: starshine_CAS1006333-28-3
  • Purity/Analytical Methods: >99.0%
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1006333-28-3 / 4,4-difluoro-1-(1-methylpyrazol-3-yl)butane-1,3-dione

4,4-difluoro-1-(1-methyl-1H-pyrazol-3-yl)butane-1,3-dione | 4,4-difluoro-1-(1-methylpyrazol-3-yl)butane-1,3-dione | MFCD08559027

Standard CAS: 1006333-28-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1006333-28-3
Multi CAS
Yes
Molecular Formula
C8H8F2N2O2
Molecular Weight
202.160000
Exact Mass
202.055384
SMILES
CN1C=CC(=N1)C(=O)CC(=O)C(F)F
InChI
InChI=1S/C8H8F2N2O2/c1-12-3-2-5(11-12)6(13)4-7(14)8(9)10/h2-3,8H,4H2,1H3
InChIKey
XVKXEXAPHSSWTI-UHFFFAOYSA-N
Synonyms
4,4-difluoro-1-(1-methyl-1H-pyrazol-3-yl)butane-1,3-dione 4,4-difluoro-1-(1-methylpyrazol-3-yl)butane-1,3-dione MFCD08559027 SBB024619 STK351588

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
1
Consensus LogP
0.85
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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