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CAS 74677-80-8 N-(4 5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZO& molecular structure lightbox
CAS RN: 74677-80-8

N-(4 5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZO&

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Batchno.20250918 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS74677-80-8
  • Purity/Analytical Methods: >99.0%
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74677-80-8 / N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)octadec-9-enamide

Standard CAS: 74677-80-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74677-80-8
Multi CAS
Yes
Molecular Formula
C27H41N3O2
Molecular Weight
439.600000
Exact Mass
439.319878
InChI
InChI=1S/C27H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(31)28-25-23-27(32)30(29-25)24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,28,29,31)/b10-9-
InChIKey
KIZIRRWZTGNUCT-KTKRTIGZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
1
Molar refractivity
133.57
TPSA
61.77

LogP / Solubility

WLOGP
6.89
MLOGP
6.09
XLogP3
8
Consensus LogP
6.99
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.51

Drug-likeness / Medicinal Chemistry

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

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