CAS RN: 1020240-39-4
1-(3-CHLOROPHENYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
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.20250216 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1020240-39-4
- Purity/Analytical Methods: >99.0%
1020240-39-4 / 2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
1-(3-Chlorophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid | 2-(3-CHLOROPHENYL)-5-METHYLPYRAZOLE-3-CARBOXYLIC ACID | MFCD08446267
Basic Information
CAS
1020240-39-4
Multi CAS
No
Molecular Formula
C11H9ClN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
SMILES
CC1=NN(C(=C1)C(=O)O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C11H9ClN2O2/c1-7-5-10(11(15)16)14(13-7)9-4-2-3-8(12)6-9/h2-6H,1H3,(H,15,16)
InChIKey
MVKFGYKGLXZAIV-UHFFFAOYSA-N
Synonyms
1-(3-Chlorophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid
2-(3-CHLOROPHENYL)-5-METHYLPYRAZOLE-3-CARBOXYLIC ACID
MFCD08446267
BS-26095
DB-146495
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.27
TPSA
55.12
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.8
Consensus LogP
2.52
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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