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CAS 78439-89-1 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-methylbenzenesulfonamide molecular structure lightbox
CAS RN: 78439-89-1

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-methylbenzenesulfonamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS78439-89-1
  • Purity/Analytical Methods: >99.0%
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78439-89-1 / N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide

Standard CAS: 78439-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78439-89-1
Multi CAS
No
Molecular Formula
C18H19N3O3S
Molecular Weight
357.400000
Exact Mass
357.114713
InChI
InChI=1S/C18H19N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12,19H,1-3H3
InChIKey
NNMNPMAXQJPMDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.73
TPSA
73.1

LogP / Solubility

WLOGP
2.59
MLOGP
2.3
XLogP3
1.7
Consensus LogP
2.2
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

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

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