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CAS 3920-37-4 2,5-DIMETHYL-4-NITRO-2 H-PYRAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 3920-37-4

2,5-DIMETHYL-4-NITRO-2 H-PYRAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-146861
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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 3920-37-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

3920-37-4 / 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid

Standard CAS: 3920-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3920-37-4
Multi CAS
No
Molecular Formula
C6H7N3O4
Molecular Weight
185.140000
Exact Mass
185.043656
InChI
InChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(6(10)11)8(2)7-3/h1-2H3,(H,10,11)
InChIKey
MCTUAJONAXPWLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
41.56
TPSA
98.26

LogP / Solubility

WLOGP
0.33
MLOGP
0.29
XLogP3
0.3
Consensus LogP
0.31
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-3.61

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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