CAS RN: 100784-27-8
5-(aminosulfonyl)-3-chloro-1-methyl-1H- pyrazol
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.20250522 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS100784-27-8
- Purity/Analytical Methods: >99.0%
100784-27-8 / methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate
RefChem:355930 | Methyl 5-(aminosulfonyl)-3-chloro-1-methyl-1H-pyrazole-4-carboxylate | Methyl 3-chloro-1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylate
Basic Information
CAS
100784-27-8
Multi CAS
Yes
Molecular Formula
C6H8ClN3O4S
Molecular Weight
253.660000
Exact Mass
252.992405
SMILES
CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)N
InChI
InChI=1S/C6H8ClN3O4S/c1-10-5(15(8,12)13)3(4(7)9-10)6(11)14-2/h1-2H3,(H2,8,12,13)
InChIKey
PVZNZXMAJKZBCU-UHFFFAOYSA-N
Synonyms
RefChem:355930
Methyl 5-(aminosulfonyl)-3-chloro-1-methyl-1H-pyrazole-4-carboxylate
Methyl 3-chloro-1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylate
C6H8ClN3O4S
MFCD13152198
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
50.93
TPSA
104.28
LogP / Solubility
WLOGP
-0.49
MLOGP
-0.43
XLogP3
-0.1
Consensus LogP
-0.34
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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