CAS RN: 890591-64-7
5-(3-METHOXY-PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS890591-64-7
- Purity/Analytical Methods: >99.0%
890591-64-7 / 3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
Basic Information
CAS
890591-64-7
Multi CAS
No
Molecular Formula
C11H10N2O3
Molecular Weight
218.210000
Exact Mass
218.069142
InChI
InChI=1S/C11H10N2O3/c1-16-8-4-2-3-7(5-8)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKey
IEQRHIQFNLEJMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.54
TPSA
75.21
LogP / Solubility
WLOGP
1.78
MLOGP
1.57
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.78
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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![CAS 890624-34-7 1′,3′,5′-TRIMETHYL-1H,1’H-[3,4′]BIPYRAZOLYL-5-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB9753037.gif)
