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CAS 18714-79-9 5-METHYL-3-METHYLTHIO-1-PHENYL-1H-PYRAZOLE molecular structure lightbox
CAS RN: 18714-79-9

5-METHYL-3-METHYLTHIO-1-PHENYL-1H-PYRAZOLE

  • Product code: SSC-086960
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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 18714-79-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

18714-79-9 / 5-methyl-3-methylsulfanyl-1-phenylpyrazole

Standard CAS: 18714-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18714-79-9
Multi CAS
No
Molecular Formula
C11H12N2S
Molecular Weight
204.290000
Exact Mass
204.072120
SMILES
CC1=CC(=NN1C2=CC=CC=C2)SC
InChI
InChI=1S/C11H12N2S/c1-9-8-11(14-2)12-13(9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
QSGILSOOCDLMOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.08
TPSA
17.82

LogP / Solubility

WLOGP
2.9
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

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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