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CAS 1314987-79-5 tert-butyl3-(4-nitro-1H-pyrazol-1-yl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1314987-79-5

tert-butyl3-(4-nitro-1H-pyrazol-1-yl)azetidine-1-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250329 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: SSC-038617
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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: 5g
  • 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 1314987-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1314987-79-5 / tert-butyl 3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate

Standard CAS: 1314987-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314987-79-5
Multi CAS
No
Molecular Formula
C11H16N4O4
Molecular Weight
268.270000
Exact Mass
268.117155
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C11H16N4O4/c1-11(2,3)19-10(16)13-5-9(6-13)14-7-8(4-12-14)15(17)18/h4,7,9H,5-6H2,1-3H3
InChIKey
IOGPBTPTPJYTFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
65.73
TPSA
90.5

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
0.7
Consensus LogP
1.23
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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