CAS RN: 179055-28-8
4-(1-METHYL-1H-PYRAZOL-5-YL)BENZALDEHYDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS179055-28-8
- Purity/Analytical Methods: >99.0%
179055-28-8 / 4-(2-methylpyrazol-3-yl)benzaldehyde
Basic Information
CAS
179055-28-8
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
SMILES
CN1C(=CC=N1)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C11H10N2O/c1-13-11(6-7-12-13)10-4-2-9(8-14)3-5-10/h2-8H,1H3
InChIKey
NDNVJHWXCUOBSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.03
TPSA
34.89
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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