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CAS 1680191-51-8 Pyridine, 3-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]- molecular structure lightbox
CAS RN: 1680191-51-8

Pyridine, 3-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251123 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1680191-51-8
  • Purity/Analytical Methods: >99.0%
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1680191-51-8 / 3-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]pyridine

Standard CAS: 1680191-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1680191-51-8
Multi CAS
No
Molecular Formula
C11H13N3O2
Molecular Weight
219.240000
Exact Mass
219.100777
SMILES
COC(C1=CC(=NN1)C2=CN=CC=C2)OC
InChI
InChI=1S/C11H13N3O2/c1-15-11(16-2)10-6-9(13-14-10)8-4-3-5-12-7-8/h3-7,11H,1-2H3,(H,13,14)
InChIKey
NGQYFGBTGPYTGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.58
TPSA
60.03

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
0.5
Consensus LogP
1.27
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

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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