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CAS 1501970-55-3 tert-butyl 4-(4-chloro-1H-pyrazol-1-yl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1501970-55-3

tert-butyl 4-(4-chloro-1H-pyrazol-1-yl)piperidine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250403 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1501970-55-3
  • Purity/Analytical Methods: >99.0%
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1501970-55-3 / tert-butyl 4-(4-chloropyrazol-1-yl)piperidine-1-carboxylate

Standard CAS: 1501970-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1501970-55-3
Multi CAS
No
Molecular Formula
C13H20ClN3O2
Molecular Weight
285.770000
Exact Mass
285.124405
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)Cl
InChI
InChI=1S/C13H20ClN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
InChIKey
XJGFXWMMTOEADD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
73.32
TPSA
47.36

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.2
Consensus LogP
2.69
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly 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)
-2.26

Drug-likeness / Medicinal Chemistry

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

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