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CAS 1005640-95-8 1-(methylsulfonyl)-4-nitro-1H-pyrazole molecular structure lightbox
CAS RN: 1005640-95-8

1-(methylsulfonyl)-4-nitro-1H-pyrazole

  • Product code: SSC-001170
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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 1005640-95-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1005640-95-8 / 1-methylsulfonyl-4-nitropyrazole

1-(methylsulfonyl)-4-nitro-1H-pyrazole | MFCD04969872 | 1-methanesulfonyl-4-nitro-1H-pyrazole

Standard CAS: 1005640-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1005640-95-8
Multi CAS
No
Molecular Formula
C4H5N3O4S
Molecular Weight
191.170000
Exact Mass
191.000077
SMILES
CS(=O)(=O)N1C=C(C=N1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O4S/c1-12(10,11)6-3-4(2-5-6)7(8)9/h2-3H,1H3
InChIKey
BNDSRYNOSNWHTH-UHFFFAOYSA-N
Synonyms
1-(methylsulfonyl)-4-nitro-1H-pyrazole MFCD04969872 1-methanesulfonyl-4-nitro-1H-pyrazole 1-methylsulfonyl-4-nitropyrazole 1-(methylsulfonyl)-4-nitropyrazole

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
39.12
TPSA
95.1

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.35
XLogP3
-0.3
Consensus LogP
-0.35
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.17

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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