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CAS 102039-43-0 (3-NITRO-PYRAZOL-1-YL)-ACETIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 102039-43-0

(3-NITRO-PYRAZOL-1-YL)-ACETIC ACID ETHYL ESTER

  • Product code: SSC-003285
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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: ≥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 102039-43-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

102039-43-0 / ethyl 2-(3-nitropyrazol-1-yl)acetate

ethyl (3-nitro-1H-pyrazol-1-yl)acetate | Ethyl 2-(3-nitro-1H-pyrazol-1-yl)acetate | ethyl 2-(3-nitropyrazol-1-yl)acetate

Standard CAS: 102039-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102039-43-0
Multi CAS
No
Molecular Formula
C7H9N3O4
Molecular Weight
199.160000
Exact Mass
199.059306
SMILES
CCOC(=O)CN1C=CC(=N1)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4/c1-2-14-7(11)5-9-4-3-6(8-9)10(12)13/h3-4H,2,5H2,1H3
InChIKey
AOTWNAYPOPITHS-UHFFFAOYSA-N
Synonyms
ethyl (3-nitro-1H-pyrazol-1-yl)acetate Ethyl 2-(3-nitro-1H-pyrazol-1-yl)acetate ethyl 2-(3-nitropyrazol-1-yl)acetate (3-Nitro-pyrazol-1-yl)-acetic acid ethyl ester MFCD01622828

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
45.51
TPSA
87.26

LogP / Solubility

WLOGP
0.35
MLOGP
0.31
XLogP3
0.8
Consensus LogP
0.49
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-3.68

Drug-likeness / Medicinal Chemistry

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

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