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CAS 844891-13-0 TERT-BUTYL 4-FORMYL-3,5-DIMETHYL-1H-PYRAZOLE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 844891-13-0

TERT-BUTYL 4-FORMYL-3,5-DIMETHYL-1H-PYRAZOLE-1-CARBOXYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS844891-13-0
  • Purity/Analytical Methods: >99.0%
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844891-13-0 / tert-butyl 4-formyl-3,5-dimethylpyrazole-1-carboxylate

Standard CAS: 844891-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
844891-13-0
Multi CAS
No
Molecular Formula
C11H16N2O3
Molecular Weight
224.260000
Exact Mass
224.116092
InChI
InChI=1S/C11H16N2O3/c1-7-9(6-14)8(2)13(12-7)10(15)16-11(3,4)5/h6H,1-5H3
InChIKey
AZJWODKWFMBMCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
58.72
TPSA
61.19

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.6

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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