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CAS 16459-35-1 5-AMINO-1-(4-NITRO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 16459-35-1

5-AMINO-1-(4-NITRO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-071944
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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: 1g
  • 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 16459-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

16459-35-1 / ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate

Standard CAS: 16459-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16459-35-1
Multi CAS
No
Molecular Formula
C12H12N4O4
Molecular Weight
276.250000
Exact Mass
276.085855
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C12H12N4O4/c1-2-20-12(17)10-7-14-15(11(10)13)8-3-5-9(6-4-8)16(18)19/h3-7H,2,13H2,1H3
InChIKey
IQYXMFOQGPEJHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
70.59
TPSA
113.28

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
2.1
Consensus LogP
1.67
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

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

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