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CAS 122799-98-8 3-AMINO-1-CYCLOPENTYL-1H-PYRAZOLE-4-CARBONITRILE molecular structure lightbox
CAS RN: 122799-98-8

3-AMINO-1-CYCLOPENTYL-1H-PYRAZOLE-4-CARBONITRILE

  • Product code: SSC-026296
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 122799-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

122799-98-8 / 3-amino-1-cyclopentylpyrazole-4-carbonitrile

Standard CAS: 122799-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122799-98-8
Multi CAS
No
Molecular Formula
C9H12N4
Molecular Weight
176.220000
Exact Mass
176.106196
SMILES
C1CCC(C1)N2C=C(C(=N2)N)C#N
InChI
InChI=1S/C9H12N4/c10-5-7-6-13(12-9(7)11)8-3-1-2-4-8/h6,8H,1-4H2,(H2,11,12)
InChIKey
JWFXBAXRJTXECX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.86
TPSA
67.63

LogP / Solubility

WLOGP
1.45
MLOGP
1.27
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-2.76

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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