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CAS 141458-80-2 3-amino-5-(tert-butyl)-1H-pyrazole-4-carbonitrile molecular structure lightbox
CAS RN: 141458-80-2

3-amino-5-(tert-butyl)-1H-pyrazole-4-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260119 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS141458-80-2
  • Purity/Analytical Methods: >99.0%
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141458-80-2 / 3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile

Standard CAS: 141458-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141458-80-2
Multi CAS
No
Molecular Formula
C8H12N4
Molecular Weight
164.210000
Exact Mass
164.106196
SMILES
CC(C)(C)C1=C(C(=NN1)N)C#N
InChI
InChI=1S/C8H12N4/c1-8(2,3)6-5(4-9)7(10)12-11-6/h1-3H3,(H3,10,11,12)
InChIKey
CYCIDKHJBSFNAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.42
TPSA
78.49

LogP / Solubility

WLOGP
1.16
MLOGP
1.02
XLogP3
1.8
Consensus LogP
1.33
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-2.9

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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