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CAS 851725-98-9 Ethyl 1-methyl-5-(difluoromethyl)-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 851725-98-9

Ethyl 1-methyl-5-(difluoromethyl)-1H-pyrazole-4-carboxylate

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251019 100mg In stock Shanghai Inquiry
Batchno.20250416 1g In stock Shanghai Inquiry
Batchno.20250625 250mg In stock Shanghai Inquiry
Batchno.20250301 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS851725-98-9
  • Purity/Analytical Methods: >99.0%
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851725-98-9 / ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate

Standard CAS: 851725-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851725-98-9
Multi CAS
No
Molecular Formula
C8F2H10N2O2
Molecular Weight
204.170000
Exact Mass
204.071034
InChI
InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-11-12(2)6(5)7(9)10/h4,7H,3H2,1-2H3
InChIKey
AYCXDJXKBPZTTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
44.12
TPSA
44.12

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.1
Consensus LogP
1.33
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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