CAS RN: 1047630-52-3
2-Thiophenecarboxylic acid, 5-chloro-4-(1-methyl-1H-pyrazol-5-yl)-, methyl ester
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250131 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1047630-52-3
- Purity/Analytical Methods: >99.0%
1047630-52-3 / methyl 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxylate
Methyl 5-chloro-4-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylate | 2-Thiophenecarboxylic acid, 5-chloro-4-(1-methyl-1H-pyrazol-5-yl)-, methyl ester | methyl 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxylate
Basic Information
CAS
1047630-52-3
Multi CAS
No
Molecular Formula
C10H9ClN2O2S
Molecular Weight
256.710000
Exact Mass
256.007326
SMILES
CN1C(=CC=N1)C2=C(SC(=C2)C(=O)OC)Cl
InChI
InChI=1S/C10H9ClN2O2S/c1-13-7(3-4-12-13)6-5-8(10(14)15-2)16-9(6)11/h3-5H,1-2H3
InChIKey
VPJXOKQAAZAQNP-UHFFFAOYSA-N
Synonyms
Methyl 5-chloro-4-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylate
2-Thiophenecarboxylic acid, 5-chloro-4-(1-methyl-1H-pyrazol-5-yl)-, methyl ester
methyl 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxylate
MFCD28359276
SCHEMBL1529625
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
62.87
TPSA
44.12
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
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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