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CAS 102791-46-8 6-(1-PYRAZOLYL)-2-QUINOLONE molecular structure lightbox
CAS RN: 102791-46-8

6-(1-PYRAZOLYL)-2-QUINOLONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS102791-46-8
  • Purity/Analytical Methods: >99.0%
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102791-46-8 / 6-pyrazol-1-yl-1H-quinolin-2-one

6-(1-Pyrazolyl)-2-quinolone | 2(1H)-Quinolinone, 6-(1H-pyrazol-1-yl)- | 6-pyrazol-1-yl-1H-quinolin-2-one

Standard CAS: 102791-46-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102791-46-8
Multi CAS
Yes
Molecular Formula
C12H9N3O
Molecular Weight
211.220000
Exact Mass
211.074562
SMILES
C1=CN(N=C1)C2=CC3=C(C=C2)NC(=O)C=C3
InChI
InChI=1S/C12H9N3O/c16-12-5-2-9-8-10(3-4-11(9)14-12)15-7-1-6-13-15/h1-8H,(H,14,16)
InChIKey
HFGKTRGWPPAWOL-UHFFFAOYSA-N
Synonyms
6-(1-Pyrazolyl)-2-quinolone 2(1H)-Quinolinone, 6-(1H-pyrazol-1-yl)- 6-pyrazol-1-yl-1H-quinolin-2-one 6-(1H-Pyrazol-1-yl)quinolin-2(1H)-one 6-(1H-pyrazol-1-yl)-1,2-dihydroquinolin-2-one

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.69
TPSA
50.68

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.3
Consensus LogP
1.51
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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