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CAS 76973-34-7 6-Amino-3-methyl-4-(4-nitrophenyl)-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile molecular structure lightbox
CAS RN: 76973-34-7

6-Amino-3-methyl-4-(4-nitrophenyl)-1-phenyl-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.20250101 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINA889082
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76973-34-7 / 6-amino-3-methyl-4-(4-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

Standard CAS: 76973-34-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76973-34-7
Multi CAS
Yes
Molecular Formula
C20H15N5O3
Molecular Weight
373.400000
Exact Mass
373.117489
InChI
InChI=1S/C20H15N5O3/c1-12-17-18(13-7-9-15(10-8-13)25(26)27)16(11-21)19(22)28-20(17)24(23-12)14-5-3-2-4-6-14/h2-10,18H,22H2,1H3
InChIKey
JQNRRYBMONLNDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
100.69
TPSA
120

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.8
Consensus LogP
3.35
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

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

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