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CAS 1203671-47-9 1-(piperidin-1-yl)-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethanone molecular structure lightbox
CAS RN: 1203671-47-9

1-(piperidin-1-yl)-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethanone

  • Product code: SSC-021257
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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: 0.25g
  • 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 1203671-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1203671-47-9 / 1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone

1-(piperidin-1-yl)-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethanone | MFCD17926461 | 1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone

Standard CAS: 1203671-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203671-47-9
Multi CAS
No
Molecular Formula
C16H26BN3O3
Molecular Weight
319.200000
Exact Mass
319.206722
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(=O)N3CCCCC3
InChI
InChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-10-18-20(11-13)12-14(21)19-8-6-5-7-9-19/h10-11H,5-9,12H2,1-4H3
InChIKey
MMKFAZFVNXUHSI-UHFFFAOYSA-N
Synonyms
1-(piperidin-1-yl)-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethanone MFCD17926461 1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone (1-(2-OXO-2-(PIPERIDIN-1-YL)ETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER 1-PIPERIDIN-1-YL-2-[4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRAZOL-1-YL]-ETHANONE

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
88.37
TPSA
56.59

LogP / Solubility

WLOGP
1.19
MLOGP
1.07
XLogP3
1.19
Consensus LogP
1.15
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82

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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