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CAS 150050-03-6 5-(2,4,6-trimethylphenyl)-1H-pyrazole molecular structure lightbox
CAS RN: 150050-03-6

5-(2,4,6-trimethylphenyl)-1H-pyrazole

  • Product code: SSC-060019
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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 150050-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

150050-03-6 / 5-(2,4,6-trimethylphenyl)-1H-pyrazole

Standard CAS: 150050-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150050-03-6
Multi CAS
No
Molecular Formula
C12H14N2
Molecular Weight
186.250000
Exact Mass
186.115698
SMILES
CC1=CC(=C(C(=C1)C)C2=CC=NN2)C
InChI
InChI=1S/C12H14N2/c1-8-6-9(2)12(10(3)7-8)11-4-5-13-14-11/h4-7H,1-3H3,(H,13,14)
InChIKey
UCZMYYFCKIVTMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.23
TPSA
28.68

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-1.72

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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