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CAS 104599-37-3 4,5-dibroMo-3-nitro-1H-pyrazole molecular structure lightbox
CAS RN: 104599-37-3

4,5-dibroMo-3-nitro-1H-pyrazole

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250402 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS104599-37-3
  • Purity/Analytical Methods: >99.0%
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104599-37-3 / 3,4-dibromo-5-nitro-1H-pyrazole

3,4-Dibromo-5-nitro-1H-pyrazole | 4,5-dibromo-3-nitro-1H-pyrazole | MFCD20527262

Standard CAS: 104599-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104599-37-3
Multi CAS
No
Molecular Formula
C3HBr2N3O2
Molecular Weight
270.870000
Exact Mass
270.841500
SMILES
C1(=C(NN=C1Br)[N+](=O)[O-])Br
InChI
InChI=1S/C3HBr2N3O2/c4-1-2(5)6-7-3(1)8(9)10/h(H,6,7)
InChIKey
OXDUHJKOCRBBCW-UHFFFAOYSA-N
Synonyms
3,4-Dibromo-5-nitro-1H-pyrazole 4,5-dibromo-3-nitro-1H-pyrazole MFCD20527262 SCHEMBL2929885 SCHEMBL15560478

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.64
TPSA
71.82

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
2.1
Consensus LogP
1.86
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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