![CAS 1802997-81-4 1H-Pyrazole-5-carboxylic acid, 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-(4-methoxyphenyl)-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1802997-81-4.gif)
CAS RN: 1802997-81-4
1H-Pyrazole-5-carboxylic acid, 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-(4-methoxyphenyl)-, ethyl ester
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1802997-81-4
- Purity/Analytical Methods: >99.0%
1802997-81-4 / ethyl 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
Basic Information
CAS
1802997-81-4
Multi CAS
No
Molecular Formula
C22H23ClN2O5
Molecular Weight
430.900000
Exact Mass
430.129550
SMILES
CCOC(=O)C1=CC(=NN1C[C@@H](COC2=CC=C(C=C2)Cl)O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1
InChIKey
OFKGGSVHXHMDDN-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
113.13
TPSA
82.81
LogP / Solubility
WLOGP
3.83
MLOGP
3.4
XLogP3
4
Consensus LogP
3.74
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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