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CAS 53316-59-9 6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile molecular structure lightbox
CAS RN: 53316-59-9

6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260407 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINA889062
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53316-59-9 / 6-amino-3-methyl-4-(4-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

Standard CAS: 53316-59-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53316-59-9
Multi CAS
Yes
Molecular Formula
C21H18N4O
Molecular Weight
342.400000
Exact Mass
342.148061
InChI
InChI=1S/C21H18N4O/c1-13-8-10-15(11-9-13)19-17(12-22)20(23)26-21-18(19)14(2)24-25(21)16-6-4-3-5-7-16/h3-11,19H,23H2,1-2H3
InChIKey
LDHHDFFSJYOKLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.78
TPSA
76.86

LogP / Solubility

WLOGP
3.71
MLOGP
3.28
XLogP3
4.4
Consensus LogP
3.8
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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