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CAS 1125-30-0 1,3,5-TRIMETHYL-4-NITRO-1H-PYRAZOLE molecular structure lightbox
CAS RN: 1125-30-0

1,3,5-TRIMETHYL-4-NITRO-1H-PYRAZOLE

  • Product code: SSC-012895
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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 1125-30-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1125-30-0 / 1,3,5-trimethyl-4-nitropyrazole

1,3,5-Trimethyl-4-nitro-1H-pyrazole | RefChem:412657 | 1,3,5-trimethyl-4-nitropyrazole

Standard CAS: 1125-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1125-30-0
Multi CAS
No
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
SMILES
CC1=C(C(=NN1C)C)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O2/c1-4-6(9(10)11)5(2)8(3)7-4/h1-3H3
InChIKey
YSZYFGMARJFMJK-UHFFFAOYSA-N
Synonyms
1,3,5-Trimethyl-4-nitro-1H-pyrazole RefChem:412657 1,3,5-trimethyl-4-nitropyrazole 4-Nitro-1,3,5-trimethylpyrazole Pyrazole, 4-nitro-1,3,5-trimethyl-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
39.34
TPSA
60.96

LogP / Solubility

WLOGP
0.95
MLOGP
0.83
XLogP3
0.9
Consensus LogP
0.89
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

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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