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CAS 1874322-72-1 1-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrazol-4-amine molecular structure lightbox
CAS RN: 1874322-72-1

1-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrazol-4-amine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250829 100mg / 250mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1874322-72-1
  • Purity/Analytical Methods: >99.0%
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1874322-72-1 / 1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-amine

Standard CAS: 1874322-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1874322-72-1
Multi CAS
No
Molecular Formula
C9H7F3N4
Molecular Weight
228.170000
Exact Mass
228.062281
SMILES
C1=CN=C(C=C1N2C=C(C=N2)N)C(F)(F)F
InChI
InChI=1S/C9H7F3N4/c10-9(11,12)8-3-7(1-2-14-8)16-5-6(13)4-15-16/h1-5H,13H2
InChIKey
MLHJLJJZJMRMPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.77
TPSA
56.73

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.1
Consensus LogP
1.54
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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