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CAS 19854-92-3 phenyl-(2H-pyrazol-3-yl)methanone molecular structure lightbox
CAS RN: 19854-92-3

phenyl-(2H-pyrazol-3-yl)methanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19854-92-3
  • Purity/Analytical Methods: >99.0%
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19854-92-3 / phenyl(1H-pyrazol-5-yl)methanone

Standard CAS: 19854-92-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19854-92-3
Multi CAS
No
Molecular Formula
C10H8N2O
Molecular Weight
172.180000
Exact Mass
172.063663
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=NN2
InChI
InChI=1S/C10H8N2O/c13-10(9-6-7-11-12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
InChIKey
UYMQWGLCXYHTES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.46
TPSA
45.75

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.9
Consensus LogP
1.66
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.61

Drug-likeness / Medicinal Chemistry

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

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