CAS RN: 696-22-0
3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: starshine_CAS696-22-0
- Purity/Analytical Methods: >99.0%
696-22-0 / 5-methyl-1H-pyrazole-3-carboxylic acid
Basic Information
CAS
696-22-0
Multi CAS
Yes
Molecular Formula
C5H6N2O2
Molecular Weight
126.110000
Exact Mass
126.042927
InChI
InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
WSMQKESQZFQMFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
30.28
TPSA
65.98
LogP / Solubility
WLOGP
0.42
MLOGP
0.36
XLogP3
0.5
Consensus LogP
0.43
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-3.19
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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- CAS RN: 696-61-7
- Product Code: starshine_CAS696-61-7
- Purity/Analytical method: >99.0%
