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CAS 1378652-03-9 1H-pyrazolo[3,4-b]pyridine-4-carbonitrile molecular structure lightbox
CAS RN: 1378652-03-9

1H-pyrazolo[3,4-b]pyridine-4-carbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1378652-03-9
  • Purity/Analytical Methods: >99.0%
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1378652-03-9 / 1H-pyrazolo[3,4-b]pyridine-4-carbonitrile

Standard CAS: 1378652-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1378652-03-9
Multi CAS
No
Molecular Formula
C7H4N4
Molecular Weight
144.130000
Exact Mass
144.043596
SMILES
C1=CN=C2C(=C1C#N)C=NN2
InChI
InChI=1S/C7H4N4/c8-3-5-1-2-9-7-6(5)4-10-11-7/h1-2,4H,(H,9,10,11)
InChIKey
OURXKMZTZITQLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.6
TPSA
65.36

LogP / Solubility

WLOGP
0.83
MLOGP
0.72
XLogP3
0.5
Consensus LogP
0.68
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-3.01

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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