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CAS 100478-05-5 7-Chloro-5-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridine molecular structure lightbox
CAS RN: 100478-05-5

7-Chloro-5-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250114 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS100478-05-5
  • Purity/Analytical Methods: >99.0%
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100478-05-5 / 7-chloro-5-(trifluoromethyl)-1H-pyrazolo[4,5-b]pyridine

7-Chloro-5-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridine | SCHEMBL10850431 | AT45458

Standard CAS: 100478-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100478-05-5
Multi CAS
No
Molecular Formula
C7H3ClF3N3
Molecular Weight
221.570000
Exact Mass
220.996759
SMILES
C1=C(C2=C(C=NN2)N=C1C(F)(F)F)Cl
InChI
InChI=1S/C7H3ClF3N3/c8-3-1-5(7(9,10)11)13-4-2-12-14-6(3)4/h1-2H,(H,12,14)
InChIKey
ZMRWVWXQRKPAEV-UHFFFAOYSA-N
Synonyms
7-Chloro-5-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridine SCHEMBL10850431 AT45458 DB-156628

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.9
TPSA
41.57

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.1
Consensus LogP
2.35
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

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

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