[email protected]
CAS 27241-31-2 1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one molecular structure lightbox
CAS RN: 27241-31-2

1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251101 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27241-31-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

27241-31-2 / 5-amino-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one

Standard CAS: 27241-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27241-31-2
Multi CAS
No
Molecular Formula
C9H6Cl3N3O
Molecular Weight
278.500000
Exact Mass
276.957645
SMILES
C1=C(C=C(C(=C1Cl)N2C(=O)C=C(N2)N)Cl)Cl
InChI
InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
InChIKey
FOGGKKWSFIESMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.83
TPSA
63.81

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us