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CAS 105224-04-2 Ethanone, 1-(3-methyl-1H-pyrazol-4-yl)- (9CI) molecular structure lightbox
CAS RN: 105224-04-2

Ethanone, 1-(3-methyl-1H-pyrazol-4-yl)- (9CI)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS105224-04-2
  • Purity/Analytical Methods: >99.0%
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105224-04-2 / 1-(5-methyl-1H-pyrazol-4-yl)ethanone

1-(5-methyl-1H-pyrazol-4-yl)ethan-1-one | RefChem:426567 | 856-597-0

Standard CAS: 105224-04-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105224-04-2
Multi CAS
Yes
Molecular Formula
C6H8N2O
Molecular Weight
124.140000
Exact Mass
124.063663
SMILES
CC1=C(C=NN1)C(=O)C
InChI
InChI=1S/C6H8N2O/c1-4-6(5(2)9)3-7-8-4/h3H,1-2H3,(H,7,8)
InChIKey
MITHGUSEVJOZDH-UHFFFAOYSA-N
Synonyms
1-(5-methyl-1H-pyrazol-4-yl)ethan-1-one RefChem:426567 856-597-0 1-(5-Methyl-1H-pyrazol-4-yl)ethanone 1-(3-METHYL-1H-PYRAZOL-4-YL)-ETHANONE

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.33
TPSA
45.75

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.3
Consensus LogP
0.67
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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