CAS RN: 1260656-58-3
Methyl 4-iodo-1-(4-Methoxybenzyl)-1H-pyrazole-3-carboxylate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1260656-58-3
- Purity/Analytical Methods: >99.0%
1260656-58-3 / methyl 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
Basic Information
CAS
1260656-58-3
Multi CAS
No
Molecular Formula
C13H13IN2O3
Molecular Weight
372.160000
Exact Mass
371.997090
SMILES
COC1=CC=C(C=C1)CN2C=C(C(=N2)C(=O)OC)I
InChI
InChI=1S/C13H13IN2O3/c1-18-10-5-3-9(4-6-10)7-16-8-11(14)12(15-16)13(17)19-2/h3-6,8H,7H2,1-2H3
InChIKey
MOCHUYKRYHHGSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
78.38
TPSA
53.35
LogP / Solubility
WLOGP
2.33
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
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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