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CAS 189559-91-9 2,4-DIHYDRO-2-METHYL-5-(4-METHYLPHENYL)-3H-PYRAZOL-3-ONE molecular structure lightbox
CAS RN: 189559-91-9

2,4-DIHYDRO-2-METHYL-5-(4-METHYLPHENYL)-3H-PYRAZOL-3-ONE

  • Product code: SSC-088686
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 189559-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

189559-91-9 / 2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one

Standard CAS: 189559-91-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189559-91-9
Multi CAS
No
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
SMILES
CC1=CC=C(C=C1)C2=CC(=O)N(N2)C
InChI
InChI=1S/C11H12N2O/c1-8-3-5-9(6-4-8)10-7-11(14)13(2)12-10/h3-7,12H,1-2H3
InChIKey
BSLICBVVXRELHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.21
TPSA
37.79

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
1.9
Consensus LogP
1.69
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.67

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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