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CAS 1447606-92-9 1-(METHYL-D3)-4-NITRO-1H-PYRAZOLE molecular structure lightbox
CAS RN: 1447606-92-9

1-(METHYL-D3)-4-NITRO-1H-PYRAZOLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250830 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1447606-92-9
  • Purity/Analytical Methods: >99.0%
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1447606-92-9 / 4-nitro-1-(trideuteriomethyl)pyrazole

Standard CAS: 1447606-92-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1447606-92-9
Multi CAS
No
Molecular Formula
C4H5N3O2
Molecular Weight
130.120000
Exact Mass
130.057007
SMILES
[2H]C([2H])([2H])N1C=C(C=N1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3/i1D3
InChIKey
CZVJIVYLYOVBRP-FIBGUPNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
29.86
TPSA
60.96

LogP / Solubility

WLOGP
0.33
MLOGP
0.28
XLogP3
0.1
Consensus LogP
0.24
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-3.26

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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