CAS RN: 1025724-78-0
1H-Pyrazole-3-carboxylic acid, 5-(3-aminophenyl)-, ethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250720 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1025724-78-0
- Purity/Analytical Methods: >99.0%
1025724-78-0 / ethyl 3-(3-aminophenyl)-1H-pyrazole-5-carboxylate
ethyl 5-(3-aminophenyl)-1H-pyrazole-3-carboxylate | 5-(3-Amino-phenyl)-1H-pyrazole-3-carboxylicacidethylester | ethyl 3-(3-aminophenyl)-1H-pyrazole-5-carboxylate
Basic Information
CAS
1025724-78-0
Multi CAS
Yes
Molecular Formula
C12H13N3O2
Molecular Weight
231.250000
Exact Mass
231.100777
SMILES
CCOC(=O)C1=CC(=NN1)C2=CC(=CC=C2)N
InChI
InChI=1S/C12H13N3O2/c1-2-17-12(16)11-7-10(14-15-11)8-4-3-5-9(13)6-8/h3-7H,2,13H2,1H3,(H,14,15)
InChIKey
MPOQSVFICVMPKW-UHFFFAOYSA-N
Synonyms
ethyl 5-(3-aminophenyl)-1H-pyrazole-3-carboxylate
5-(3-Amino-phenyl)-1H-pyrazole-3-carboxylicacidethylester
ethyl 3-(3-aminophenyl)-1H-pyrazole-5-carboxylate
MFCD03848687
5-(3-AMINO-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.39
TPSA
81
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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