CAS RN: 2135336-63-7
5-Methyl-1-(3-methyl-4-nitro-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
- Product code: SSC-101931
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2135336-63-7 / ethyl 5-methyl-1-(3-methyl-4-nitrophenyl)pyrazole-3-carboxylate
Basic Information
CAS
2135336-63-7
Multi CAS
No
Molecular Formula
C14H15N3O4
Molecular Weight
289.290000
Exact Mass
289.106256
SMILES
CCOC(=O)C1=NN(C(=C1)C)C2=CC(=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C14H15N3O4/c1-4-21-14(18)12-8-10(3)16(15-12)11-5-6-13(17(19)20)9(2)7-11/h5-8H,4H2,1-3H3
InChIKey
CJSPMCFTCGIJFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
75.65
TPSA
87.26
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
3
Consensus LogP
2.62
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-2.66
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
2.5
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