CAS RN: 138907-76-3
1H-Pyrazole-4-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.20250401 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS138907-76-3
- Purity/Analytical Methods: >99.0%
138907-76-3 / ethyl 1-(4-bromophenyl)pyrazole-4-carboxylate
Basic Information
CAS
138907-76-3
Multi CAS
No
Molecular Formula
C12H11BrN2O2
Molecular Weight
295.130000
Exact Mass
294.000390
SMILES
CCOC(=O)C1=CN(N=C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrN2O2/c1-2-17-12(16)9-7-14-15(8-9)11-5-3-10(13)4-6-11/h3-8H,2H2,1H3
InChIKey
RHKYGPAJSIAQMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.22
TPSA
44.12
LogP / Solubility
WLOGP
2.81
MLOGP
2.49
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.52
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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