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CAS 70598-01-5 ethyl 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetate molecular structure lightbox
CAS RN: 70598-01-5

ethyl 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250705 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS70598-01-5
  • Purity/Analytical Methods: >99.0%
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70598-01-5 / ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

Standard CAS: 70598-01-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70598-01-5
Multi CAS
No
Molecular Formula
C10H16N2O2
Molecular Weight
196.250000
Exact Mass
196.121178
InChI
InChI=1S/C10H16N2O2/c1-5-14-10(13)6-9-7(2)11-12(4)8(9)3/h5-6H2,1-4H3
InChIKey
KPADBJAWODCXTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.02
TPSA
44.12

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
1.2
Consensus LogP
1.11
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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)
-3.11

Drug-likeness / Medicinal Chemistry

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

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