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CAS 21254-23-9 1H-Pyrazole-4-carbonitrile,5-amino-1-(1-methylethyl)-(9CI) molecular structure lightbox
CAS RN: 21254-23-9

1H-Pyrazole-4-carbonitrile,5-amino-1-(1-methylethyl)-(9CI)

  • Product code: SSC-101496
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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 21254-23-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

21254-23-9 / 5-amino-1-propan-2-ylpyrazole-4-carbonitrile

Standard CAS: 21254-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21254-23-9
Multi CAS
No
Molecular Formula
C7H10N4
Molecular Weight
150.180000
Exact Mass
150.090546
SMILES
CC(C)N1C(=C(C=N1)C#N)N
InChI
InChI=1S/C7H10N4/c1-5(2)11-7(9)6(3-8)4-10-11/h4-5H,9H2,1-2H3
InChIKey
HWLUYAARRNLXJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.74
TPSA
67.63

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-2.98

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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