CAS RN: 130775-79-0
(R)-(5-Methyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)Methanone
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS130775-79-0
- Purity/Analytical Methods: >99.0%
130775-79-0 / [(3R)-3-methyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
Basic Information
CAS
130775-79-0
Multi CAS
No
Molecular Formula
C10H11N3O
Molecular Weight
189.210000
Exact Mass
189.090212
SMILES
C[C@@H]1CC=NN1C(=O)C2=CN=CC=C2
InChI
InChI=1S/C10H11N3O/c1-8-4-6-12-13(8)10(14)9-3-2-5-11-7-9/h2-3,5-8H,4H2,1H3/t8-/m1/s1
InChIKey
KKMMIKKVFRCZBO-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.98
TPSA
45.56
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
0.2
Consensus LogP
0.88
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
(5-methyl-1,3,4-oxadiazol-2-yl)acetonitrile(SALTDATA: FREE)
- CAS RN: 130781-63-4
- Product Code: SSC-037347
-
Benzoylgomisin O
- CAS RN: 130783-32-3
- Product Code: starshine_CAS130783-32-3
- Purity/Analytical method: >99.0%
-
1-(3,4-dihydroxyphenyl)-2-(3-(4-carbamylphenyl)-1-methylpropylamino)ethanol
- CAS RN: 130783-39-0
- Product Code: starshine_CAS130783-39-0
- Purity/Analytical method: >99.0%
-
(2S,3R,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity)
- CAS RN: 130793-28-1
- Product Code: starshine_CAS130793-28-1
- Purity/Analytical method: >99.0%
-
![CAS 130793-28-1 (2S,3R,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/130793-28-1.gif)
