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CAS 1256633-25-6 Ethyl 2-Nitro-4,5-di(1-pyrazolyl)benzoate molecular structure lightbox
CAS RN: 1256633-25-6

Ethyl 2-Nitro-4,5-di(1-pyrazolyl)benzoate

  • Product code: SSC-030577
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1256633-25-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 3 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry

1256633-25-6 / ethyl 2-nitro-4,5-di(pyrazol-1-yl)benzoate

Standard CAS: 1256633-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256633-25-6
Multi CAS
No
Molecular Formula
C15H13N5O4
Molecular Weight
327.290000
Exact Mass
327.096754
SMILES
CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])N2C=CC=N2)N3C=CC=N3
InChI
InChI=1S/C15H13N5O4/c1-2-24-15(21)11-9-13(18-7-3-5-16-18)14(10-12(11)20(22)23)19-8-4-6-17-19/h3-10H,2H2,1H3
InChIKey
VGSVCOTZKCUFSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
83.3
TPSA
105.08

LogP / Solubility

WLOGP
2.14
MLOGP
1.9
XLogP3
1.9
Consensus LogP
1.98
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

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
2.5

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