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CAS 1154097-71-8 IOX4 molecular structure lightbox
CAS RN: 1154097-71-8

IOX4

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260220 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250801 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-015164
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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: 0.1g
  • 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 1154097-71-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1154097-71-8 / tert-butyl 6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylate

IOX4 | tert-butyl 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinate | C15H16N6O3

Standard CAS: 1154097-71-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1154097-71-8
Multi CAS
Yes
Molecular Formula
C15H16N6O3
Molecular Weight
328.330000
Exact Mass
328.128388
SMILES
CC(C)(C)OC(=O)C1=CN=C(C=C1)N2C(=O)C(=CN2)N3C=CN=N3
InChI
InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,18H,1-3H3
InChIKey
HWQQDVNGHZIALS-UHFFFAOYSA-N
Synonyms
IOX4 tert-butyl 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinate C15H16N6O3 tert-butyl 6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylate 1,1-Dimethylethyl 6-[2,5-dihydro-5-oxo-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl]-3-pyridinecarboxylate

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
84.27
TPSA
107.69

LogP / Solubility

WLOGP
1.1
MLOGP
0.98
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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