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CAS 81217-11-0 N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-iodo-N-propan-2-yl-benz amide molecular structure lightbox
CAS RN: 81217-11-0

N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-iodo-N-propan-2-yl-benz amide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260617 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS81217-11-0
  • Purity/Analytical Methods: >99.0%
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81217-11-0 / N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-iodo-N-propan-2-ylbenzamide

Standard CAS: 81217-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81217-11-0
Multi CAS
No
Molecular Formula
C21H22In3O2
Molecular Weight
475.300000
Exact Mass
475.075670
InChI
InChI=1S/C21H22IN3O2/c1-14(2)24(20(26)16-10-12-17(22)13-11-16)19-15(3)23(4)25(21(19)27)18-8-6-5-7-9-18/h5-14H,1-4H3
InChIKey
TZLFDRYOKPGXMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
116.85
TPSA
47.24

LogP / Solubility

WLOGP
4.14
MLOGP
3.68
XLogP3
4.7
Consensus LogP
4.17
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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