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CAS 202463-68-1 1-(2,4-DICHLOROPHENYL)-5-(4-IODOPHENYL)-4-METHYL-N-4-MORPHOLINYL-1H-PYRAZOLE-3-CARBOXAMIDE molecular structure lightbox
CAS RN: 202463-68-1

1-(2,4-DICHLOROPHENYL)-5-(4-IODOPHENYL)-4-METHYL-N-4-MORPHOLINYL-1H-PYRAZOLE-3-CARBOXAMIDE

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  • Product code: starshine_CAS202463-68-1
  • Purity/Analytical Methods: >99.0%
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202463-68-1 / 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-morpholin-4-ylpyrazole-3-carboxamide

Standard CAS: 202463-68-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
202463-68-1
Multi CAS
No
Molecular Formula
C21H19Cl2IN4O2
Molecular Weight
557.200000
Exact Mass
555.992980
SMILES
CC1=C(N(N=C1C(=O)NN2CCOCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
InChI
InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)
InChIKey
AJFFBPZYXRNAIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
126.33
TPSA
59.39

LogP / Solubility

WLOGP
4.74
MLOGP
4.21
XLogP3
5.3
Consensus LogP
4.75
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76

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
3

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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