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CAS 2098072-57-0 4-Ethynyl-1-[(4-tetrahydropyranyl)methyl]pyrazole molecular structure lightbox
CAS RN: 2098072-57-0

4-Ethynyl-1-[(4-tetrahydropyranyl)methyl]pyrazole

  • Product code: SSC-099680
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2098072-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Shanghai Inquiry
0.25g ≥97% 5 In Stock Hong Kong Inquiry
1g ≥97% 5 In Stock Shanghai Inquiry

2098072-57-0 / 4-ethynyl-1-(oxan-4-ylmethyl)pyrazole

Standard CAS: 2098072-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098072-57-0
Multi CAS
No
Molecular Formula
C11H14N2O
Molecular Weight
190.240000
Exact Mass
190.110613
SMILES
C#CC1=CN(N=C1)CC2CCOCC2
InChI
InChI=1S/C11H14N2O/c1-2-10-7-12-13(8-10)9-11-3-5-14-6-4-11/h1,7-8,11H,3-6,9H2
InChIKey
MONJWJRMNYFTHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.71
TPSA
27.05

LogP / Solubility

WLOGP
1.29
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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