[email protected]
CAS 1503529-33-6 1,3-Propanedione, 1-(4-chlorophenyl)-3-(1-methyl-1H-pyrazol-4-yl)- molecular structure lightbox
CAS RN: 1503529-33-6

1,3-Propanedione, 1-(4-chlorophenyl)-3-(1-methyl-1H-pyrazol-4-yl)-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260418 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1503529-33-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1503529-33-6 / 1-(4-chlorophenyl)-3-(1-methylpyrazol-4-yl)propane-1,3-dione

Standard CAS: 1503529-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1503529-33-6
Multi CAS
No
Molecular Formula
C13H11ClN2O2
Molecular Weight
262.690000
Exact Mass
262.050905
SMILES
CN1C=C(C=N1)C(=O)CC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H11ClN2O2/c1-16-8-10(7-15-16)13(18)6-12(17)9-2-4-11(14)5-3-9/h2-5,7-8H,6H2,1H3
InChIKey
CZSCDJSETTZPLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
67.94
TPSA
51.96

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us