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CAS 1000341-16-1 3-chloro-1H-indazole-5-carbonitrile molecular structure lightbox
CAS RN: 1000341-16-1

3-chloro-1H-indazole-5-carbonitrile

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250509 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1000341-16-1
  • Purity/Analytical Methods: >99.0%
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1000341-16-1 / 3-chloro-2H-indazole-5-carbonitrile

3-Chloro-1H-indazole-5-carbonitrile | 1000341-16-1 | 3-chloro-2H-indazole-5-carbonitrile

Standard CAS: 1000341-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000341-16-1
Multi CAS
No
Molecular Formula
C8H4ClN3
Molecular Weight
177.590000
Exact Mass
177.009375
SMILES
C1=CC2=NNC(=C2C=C1C#N)Cl
InChI
InChI=1S/C8H4ClN3/c9-8-6-3-5(4-10)1-2-7(6)11-12-8/h1-3H,(H,11,12)
InChIKey
NOAQBEABNLUARM-UHFFFAOYSA-N
Synonyms
3-Chloro-1H-indazole-5-carbonitrile 1000341-16-1 3-chloro-2H-indazole-5-carbonitrile DTXSID60646706 MFCD09263217

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.82
TPSA
52.47

LogP / Solubility

WLOGP
2.09
MLOGP
1.83
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-2.32

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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