CAS RN: 1269294-14-5
ethyl 5-amino-1-(2-bromophenyl)-1H-pyrazole-3-carboxylate
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1269294-14-5
- Purity/Analytical Methods: >99.0%
1269294-14-5 / ethyl 5-amino-1-(2-bromophenyl)pyrazole-3-carboxylate
Basic Information
CAS
1269294-14-5
Multi CAS
No
Molecular Formula
C12H12BrN3O2
Molecular Weight
310.150000
Exact Mass
309.011290
SMILES
CCOC(=O)C1=NN(C(=C1)N)C2=CC=CC=C2Br
InChI
InChI=1S/C12H12BrN3O2/c1-2-18-12(17)9-7-11(14)16(15-9)10-6-4-3-5-8(10)13/h3-7H,2,14H2,1H3
InChIKey
ALHBMYSUAXQXAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.63
TPSA
70.14
LogP / Solubility
WLOGP
2.39
MLOGP
2.12
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
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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