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CAS 1005669-96-4 2-METHYL-3-(4-NITRO-PYRAZOL-1-YL)-PROPIONIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 1005669-96-4

2-METHYL-3-(4-NITRO-PYRAZOL-1-YL)-PROPIONIC ACID METHYL ESTER

  • Product code: SSC-001171
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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 1005669-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1005669-96-4 / methyl 2-methyl-3-(4-nitropyrazol-1-yl)propanoate

methyl 2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanoate | 2-Methyl-3-(4-nitro-pyrazol-1-yl)-propionic acid methyl ester | methyl 2-methyl-3-(4-nitropyrazol-1-yl)propanoate

Standard CAS: 1005669-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1005669-96-4
Multi CAS
No
Molecular Formula
C8H11N3O4
Molecular Weight
213.190000
Exact Mass
213.074956
SMILES
CC(CN1C=C(C=N1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C8H11N3O4/c1-6(8(12)15-2)4-10-5-7(3-9-10)11(13)14/h3,5-6H,4H2,1-2H3
InChIKey
DAAZJGICJDQDDL-UHFFFAOYSA-N
Synonyms
methyl 2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanoate 2-Methyl-3-(4-nitro-pyrazol-1-yl)-propionic acid methyl ester methyl 2-methyl-3-(4-nitropyrazol-1-yl)propanoate MFCD04967346 methyl 2-methyl-3-(4-nitropyrazolyl)propanoate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
50.06
TPSA
87.26

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
0.4
Consensus LogP
0.51
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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