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CAS 1604036-91-0 1-(4-Methylbenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1604036-91-0

1-(4-Methylbenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260312 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINM905575
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1604036-91-0 / 1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 1604036-91-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1604036-91-0
Multi CAS
No
Molecular Formula
C17H23BN2O2
Molecular Weight
298.200000
Exact Mass
298.185258
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3=CC=C(C=C3)C
InChI
InChI=1S/C17H23BN2O2/c1-13-6-8-14(9-7-13)11-20-12-15(10-19-20)18-21-16(2,3)17(4,5)22-18/h6-10,12H,11H2,1-5H3
InChIKey
MFWKFBKAEAKCDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
88.22
TPSA
36.28

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-2.74

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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