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CAS 1239726-11-4 1-(2-fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carboxylic acid molecular structure lightbox
CAS RN: 1239726-11-4

1-(2-fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1239726-11-4
  • Purity/Analytical Methods: >99.0%
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1239726-11-4 / 1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxylic acid

Standard CAS: 1239726-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239726-11-4
Multi CAS
No
Molecular Formula
C11H9FN2O3
Molecular Weight
236.200000
Exact Mass
236.059720
SMILES
COC1=CC(=NN1C2=CC=CC=C2F)C(=O)O
InChI
InChI=1S/C11H9FN2O3/c1-17-10-6-8(11(15)16)13-14(10)9-5-3-2-4-7(9)12/h2-6H,1H3,(H,15,16)
InChIKey
APAWIBFJIYLTND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.03
TPSA
64.35

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
2.2
Consensus LogP
1.81
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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