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CAS 2133417-13-5 1H-Pyrazole-3-carboxamide, 5-ethyl-4-methyl-N-[4-(2S)-2-morpholinylphenyl]- molecular structure lightbox
CAS RN: 2133417-13-5

1H-Pyrazole-3-carboxamide, 5-ethyl-4-methyl-N-[4-(2S)-2-morpholinylphenyl]-

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Batchno.20250604 1mg Out of stock Inquiry
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  • Product code: starshine_CAS2133417-13-5
  • Purity/Analytical Methods: >99.0%
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2133417-13-5 / 5-ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-3-carboxamide

Standard CAS: 2133417-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2133417-13-5
Multi CAS
No
Molecular Formula
C17H22N4O2
Molecular Weight
314.400000
Exact Mass
314.174276
SMILES
CCC1=C(C(=NN1)C(=O)NC2=CC=C(C=C2)[C@H]3CNCCO3)C
InChI
InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKey
XHHXGKRFUPEPFM-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88.66
TPSA
79.04

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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