CAS RN: 110035-28-4
Pyrazole-1,3-dimethyl-5-phenoxy-4-carboxaldehyde oxime
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS110035-28-4
- Purity/Analytical Methods: >99.0%
110035-28-4 / N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine
DTXSID70350564 | N-((1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene)hydroxylamine | N-[(1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]hydroxylamine
Basic Information
CAS
110035-28-4
Multi CAS
Yes
Molecular Formula
C12H13N3O2
Molecular Weight
231.250000
Exact Mass
231.100777
SMILES
CC1=NN(C(=C1C=NO)OC2=CC=CC=C2)C
InChI
InChI=1S/C12H13N3O2/c1-9-11(8-13-16)12(15(2)14-9)17-10-6-4-3-5-7-10/h3-8,16H,1-2H3
InChIKey
AKGVMZJNWXUJBJ-UHFFFAOYSA-N
Synonyms
DTXSID70350564
N-((1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene)hydroxylamine
N-[(1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]hydroxylamine
RefChem:1090651
DTXCID10301631
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.84
TPSA
59.64
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
2.2
Consensus LogP
2.19
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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