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CAS 117953-17-0 ZINC13466751 molecular structure lightbox
CAS RN: 117953-17-0

ZINC13466751

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260216 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS117953-17-0
  • Purity/Analytical Methods: >99.0%
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117953-17-0 / 5-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one

ZINC13466751 | 3-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-1-phenylpyrazol-5-ol | 5-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one

Standard CAS: 117953-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117953-17-0
Multi CAS
No
Molecular Formula
C20H21N5O2
Molecular Weight
363.400000
Exact Mass
363.169525
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=C(C=C3)N4CCOCC4
InChI
InChI=1S/C20H21N5O2/c1-15-19(20(26)25(23-15)18-5-3-2-4-6-18)22-21-16-7-9-17(10-8-16)24-11-13-27-14-12-24/h2-10,23H,11-14H2,1H3
InChIKey
BPLMVWHZMFTKIE-UHFFFAOYSA-N
Synonyms
ZINC13466751 3-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-1-phenylpyrazol-5-ol 5-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (E)-5-Methyl-4-(2-(4-morpholinophenyl)hydrazono)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one orb1308917

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
104.78
TPSA
74.98

LogP / Solubility

WLOGP
3.73
MLOGP
3.3
XLogP3
3.6
Consensus LogP
3.54
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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