CAS RN: 1003012-75-6
1-isopropyl-3-nitro-1H-pyrazole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251010 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1003012-75-6
- Purity/Analytical Methods: >99.0%
1003012-75-6 / 3-nitro-1-propan-2-ylpyrazole
1-ISOPROPYL-3-NITRO-1H-PYRAZOLE | 3-nitro-1-(propan-2-yl)-1H-pyrazole | 3-nitro-1-propan-2-ylpyrazole
Basic Information
CAS
1003012-75-6
Multi CAS
No
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
SMILES
CC(C)N1C=CC(=N1)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O2/c1-5(2)8-4-3-6(7-8)9(10)11/h3-5H,1-2H3
InChIKey
BVADIEGMRNCQSZ-UHFFFAOYSA-N
Synonyms
1-ISOPROPYL-3-NITRO-1H-PYRAZOLE
3-nitro-1-(propan-2-yl)-1H-pyrazole
3-nitro-1-propan-2-ylpyrazole
MFCD08558991
1-isopropyl-3-nitro-pyrazole
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
39.27
TPSA
60.96
LogP / Solubility
WLOGP
1.37
MLOGP
1.2
XLogP3
1.1
Consensus LogP
1.22
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-2.69
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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