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CAS 1284848-13-0 3-(tert-Butyl)-1-(p-tolyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid molecular structure lightbox
CAS RN: 1284848-13-0

3-(tert-Butyl)-1-(p-tolyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250910 100mg In stock Shanghai Inquiry
Batchno.20260120 1g Out of stock Inquiry
Batchno.20260421 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1284848-13-0
  • Purity/Analytical Methods: >99.0%
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1284848-13-0 / 3-tert-butyl-1-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxylic acid

Standard CAS: 1284848-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1284848-13-0
Multi CAS
No
Molecular Formula
C17H18N2O2S
Molecular Weight
314.400000
Exact Mass
314.108899
SMILES
CC1=CC=C(C=C1)N2C3=C(C=C(S3)C(=O)O)C(=N2)C(C)(C)C
InChI
InChI=1S/C17H18N2O2S/c1-10-5-7-11(8-6-10)19-15-12(9-13(22-15)16(20)21)14(18-19)17(2,3)4/h5-9H,1-4H3,(H,20,21)
InChIKey
RDDGHGSFCUIHLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.34
TPSA
55.12

LogP / Solubility

WLOGP
4.39
MLOGP
3.88
XLogP3
5.2
Consensus LogP
4.49
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

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

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