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CAS 5453-07-6 3-amino-5-methyl-1H-pyrazole-4-carbonitrile molecular structure lightbox
CAS RN: 5453-07-6

3-amino-5-methyl-1H-pyrazole-4-carbonitrile

  • Product code: SSC-162221
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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: 5g
  • Available purity: >98%
  • 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 5453-07-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98% 0 Out of Stock Shanghai Inquiry

5453-07-6 / 3-amino-5-methyl-1H-pyrazole-4-carbonitrile

Standard CAS: 5453-07-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5453-07-6
Multi CAS
Yes
Molecular Formula
C5H6N4
Molecular Weight
122.130000
Exact Mass
122.059246
InChI
InChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9)
InChIKey
CRRHJAMDQMQGKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
32.45
TPSA
78.49

LogP / Solubility

WLOGP
0.17
MLOGP
0.14
XLogP3
0.5
Consensus LogP
0.27
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-3.34

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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