CAS RN: 1256633-41-6
Ethyl 4-Fluoro-2-nitro-5-(1-pyrazolyl)benzoate
- Product code: SSC-030591
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 5g, 0.1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1256633-41-6 / ethyl 4-fluoro-2-nitro-5-pyrazol-1-ylbenzoate
Basic Information
CAS
1256633-41-6
Multi CAS
No
Molecular Formula
C12H10FN3O4
Molecular Weight
279.220000
Exact Mass
279.065534
SMILES
CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])F)N2C=CC=N2
InChI
InChI=1S/C12H10FN3O4/c1-2-20-12(17)8-6-11(15-5-3-4-14-15)9(13)7-10(8)16(18)19/h3-7H,2H2,1H3
InChIKey
QZAVUQIQAFBBIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
66.13
TPSA
87.26
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2
Consensus LogP
1.98
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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