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CAS 1806680-93-2 Methyl 3-(3-(difluoroMethyl)-1-Methyl-1H-pyrazol-4-yl)-3-oxopropanoate molecular structure lightbox
CAS RN: 1806680-93-2

Methyl 3-(3-(difluoroMethyl)-1-Methyl-1H-pyrazol-4-yl)-3-oxopropanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1806680-93-2
  • Purity/Analytical Methods: >99.0%
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1806680-93-2 / methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate

Standard CAS: 1806680-93-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1806680-93-2
Multi CAS
No
Molecular Formula
C9H10F2N2O3
Molecular Weight
232.180000
Exact Mass
232.065949
SMILES
CN1C=C(C(=N1)C(F)F)C(=O)CC(=O)OC
InChI
InChI=1S/C9H10F2N2O3/c1-13-4-5(8(12-13)9(10)11)6(14)3-7(15)16-2/h4,9H,3H2,1-2H3
InChIKey
MRFLCHKVXLXROA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
49.13
TPSA
61.19

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
0.6
Consensus LogP
0.89
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.35

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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