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CAS 1105039-88-0 1-(4-Methoxybenzyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1105039-88-0

1-(4-Methoxybenzyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260108 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-011546
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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: ＞97%
  • 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 1105039-88-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1105039-88-0 / 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(4-methoxybenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | MFCD16877287 | 1-[(4-METHOXYPHENYL)METHYL]-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOLE

Standard CAS: 1105039-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105039-88-0
Multi CAS
No
Molecular Formula
C17H23BN2O3
Molecular Weight
314.200000
Exact Mass
314.180173
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-10-19-20(12-14)11-13-6-8-15(21-5)9-7-13/h6-10,12H,11H2,1-5H3
InChIKey
RUSNSMNLZWNVHT-UHFFFAOYSA-N
Synonyms
1-(4-methoxybenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole MFCD16877287 1-[(4-METHOXYPHENYL)METHYL]-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOLE (1-(4-Methoxybenzyl)-1H-pyrazol-4-yl)boronic acid pinacol ester 1-[(4-methoxyphenyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
90.04
TPSA
45.51

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.24
Consensus LogP
2.15
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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