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CAS 265125-12-0 METHYL 3-(THIOPHEN-2-YL)-1H-PYRAZOLE-5-CARBOXYLATE molecular structure lightbox
CAS RN: 265125-12-0

METHYL 3-(THIOPHEN-2-YL)-1H-PYRAZOLE-5-CARBOXYLATE

  • Product code: SSC-124461
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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 265125-12-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

265125-12-0 / methyl 5-thiophen-2-yl-1H-pyrazole-3-carboxylate

Standard CAS: 265125-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
265125-12-0
Multi CAS
No
Molecular Formula
C9H8N2O2S
Molecular Weight
208.240000
Exact Mass
208.030649
SMILES
COC(=O)C1=NNC(=C1)C2=CC=CS2
InChI
InChI=1S/C9H8N2O2S/c1-13-9(12)7-5-6(10-11-7)8-3-2-4-14-8/h2-5H,1H3,(H,10,11)
InChIKey
WMQVLEDMXRRMMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.24
TPSA
54.98

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.62

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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