CAS RN: 957129-38-3
1H-Pyrazole-3-carboxylic acid, 5-ethyl-4-methyl-
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS957129-38-3
- Purity/Analytical Methods: >99.0%
957129-38-3 / 5-ethyl-4-methyl-1H-pyrazole-3-carboxylic acid
Basic Information
CAS
957129-38-3
Multi CAS
No
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
InChI
InChI=1S/C7H10N2O2/c1-3-5-4(2)6(7(10)11)9-8-5/h3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
MFNJGDMJKJLUGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.66
TPSA
65.98
LogP / Solubility
WLOGP
0.98
MLOGP
0.86
XLogP3
1.3
Consensus LogP
1.05
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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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