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CAS 1076224-00-4 N-(N-BOC-Piperidino)pyrazole-4-carboxaldehyde molecular structure lightbox
CAS RN: 1076224-00-4

N-(N-BOC-Piperidino)pyrazole-4-carboxaldehyde

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1076224-00-4
  • Purity/Analytical Methods: >99.0%
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1076224-00-4 / tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-formyl-1H-pyrazol-1-yl)piperidine-1-carboxylate | RefChem:893738 | 102-214-0

Standard CAS: 1076224-00-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1076224-00-4
Multi CAS
No
Molecular Formula
C14H21N3O3
Molecular Weight
279.330000
Exact Mass
279.158292
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)C=O
InChI
InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17/h8-10,12H,4-7H2,1-3H3
InChIKey
DSBDTGZARKKWJQ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(4-formyl-1H-pyrazol-1-yl)piperidine-1-carboxylate RefChem:893738 102-214-0 N-(N-BOC-Piperidino)pyrazole-4-carboxaldehyde TERT-BUTYL 4-(4-FORMYLPYRAZOL-1-YL)PIPERIDINE-1-CARBOXYLATE

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
73.69
TPSA
64.43

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
1
Consensus LogP
1.76
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.81

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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