CAS RN: 214416-39-4
4-(4-CHLORO-PHENYL)-5-METHYL-2H-PYRAZOL-3-YLAMINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS214416-39-4
- Purity/Analytical Methods: >99.0%
214416-39-4 / 4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-amine
Basic Information
CAS
214416-39-4
Multi CAS
No
Molecular Formula
C10H10ClN3
Molecular Weight
207.660000
Exact Mass
207.056325
SMILES
CC1=C(C(=NN1)N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H10ClN3/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
InChIKey
PIYGPVNFVWLQAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.18
TPSA
54.7
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
2.5
Consensus LogP
2.48
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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