![CAS 876728-41-5 [5-(2-FURYL)-1-METHYL-1H-PYRAZOL-3-YL]METHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/876728-41-5.gif)
CAS RN: 876728-41-5
[5-(2-FURYL)-1-METHYL-1H-PYRAZOL-3-YL]METHANOL
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS876728-41-5
- Purity/Analytical Methods: >99.0%
876728-41-5 / [5-(furan-2-yl)-1-methylpyrazol-3-yl]methanol
Basic Information
CAS
876728-41-5
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
InChI
InChI=1S/C9H10N2O2/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-5,12H,6H2,1H3
InChIKey
XKIFRVDOWHFUHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.83
TPSA
51.19
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
0.1
Consensus LogP
0.77
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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