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CAS 876164-61-3 1-(2,2-dimethoxyethyl)-1H-pyrazole molecular structure lightbox
CAS RN: 876164-61-3

1-(2,2-dimethoxyethyl)-1H-pyrazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS876164-61-3
  • Purity/Analytical Methods: >99.0%
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876164-61-3 / 1-(2,2-dimethoxyethyl)pyrazole

Standard CAS: 876164-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
876164-61-3
Multi CAS
No
Molecular Formula
C7H12N2O2
Molecular Weight
156.180000
Exact Mass
156.089878
InChI
InChI=1S/C7H12N2O2/c1-10-7(11-2)6-9-5-3-4-8-9/h3-5,7H,6H2,1-2H3
InChIKey
YIEUOHXVZSLNAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
40.03
TPSA
36.28

LogP / Solubility

WLOGP
0.5
MLOGP
0.44
Consensus LogP
0.31
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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