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CAS 1820587-57-2 (Z)-Methyl 2-(1-(2-chlorophenyl)-4-((3-(diMethylaMino)phenyl)(MethylaMino)Methylene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate molecular structure lightbox
CAS RN: 1820587-57-2

(Z)-Methyl 2-(1-(2-chlorophenyl)-4-((3-(diMethylaMino)phenyl)(MethylaMino)Methylene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate

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Batchno.20250804 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1820587-57-2
  • Purity/Analytical Methods: >99.0%
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1820587-57-2 / methyl 2-[2-(2-chlorophenyl)-4-[C-[3-(dimethylamino)phenyl]-N-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

Standard CAS: 1820587-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820587-57-2
Multi CAS
No
Molecular Formula
C22H23ClN4O3
Molecular Weight
426.900000
Exact Mass
426.145868
SMILES
CN=C(C1=CC(=CC=C1)N(C)C)C2=C(NN(C2=O)C3=CC=CC=C3Cl)CC(=O)OC
InChI
InChI=1S/C22H23ClN4O3/c1-24-21(14-8-7-9-15(12-14)26(2)3)20-17(13-19(28)30-4)25-27(22(20)29)18-11-6-5-10-16(18)23/h5-12,25H,13H2,1-4H3
InChIKey
LAGIKXDZOLBOMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
119.45
TPSA
79.69

LogP / Solubility

WLOGP
3.07
MLOGP
2.73
XLogP3
3.8
Consensus LogP
3.2
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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