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CAS 124009-63-8 3H-Pyrazol-3-one, 2,4-dihydro-4,4-bis(5-hydroxy-3-Methyl- 1-phenyl-1H-pyrazol-4-yl)-5-Methyl-2-phenyl- molecular structure lightbox
CAS RN: 124009-63-8

3H-Pyrazol-3-one, 2,4-dihydro-4,4-bis(5-hydroxy-3-Methyl- 1-phenyl-1H-pyrazol-4-yl)-5-Methyl-2-phenyl-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250225 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS124009-63-8
  • Purity/Analytical Methods: >99.0%
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124009-63-8 / 5-methyl-4,4-bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenylpyrazol-3-one

Standard CAS: 124009-63-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124009-63-8
Multi CAS
No
Molecular Formula
C30H26N6O3
Molecular Weight
518.600000
Exact Mass
518.206639
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C3(C(=NN(C3=O)C4=CC=CC=C4)C)C5=C(NN(C5=O)C6=CC=CC=C6)C
InChI
InChI=1S/C30H26N6O3/c1-19-25(27(37)34(31-19)22-13-7-4-8-14-22)30(21(3)33-36(29(30)39)24-17-11-6-12-18-24)26-20(2)32-35(28(26)38)23-15-9-5-10-16-23/h4-18,31-32H,1-3H3
InChIKey
BYDYOXAYRKBBID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
28
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
150.07
TPSA
108.25

LogP / Solubility

WLOGP
3.97
MLOGP
3.53
XLogP3
4.3
Consensus LogP
3.93
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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