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CAS 2385987-43-7 Pyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid, 3-chloro-2-(4-fluorophenyl)-2,6-dihydro-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 2385987-43-7

Pyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid, 3-chloro-2-(4-fluorophenyl)-2,6-dihydro-, 1,1-dimethylethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2385987-43-7
  • Purity/Analytical Methods: >99.0%
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2385987-43-7 / tert-butyl 3-chloro-2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

Standard CAS: 2385987-43-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2385987-43-7
Multi CAS
No
Molecular Formula
C16H17ClFN3O2
Molecular Weight
337.770000
Exact Mass
337.099333
SMILES
CC(C)(C)OC(=O)N1CC2=C(N(N=C2C1)C3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C16H17ClFN3O2/c1-16(2,3)23-15(22)20-8-12-13(9-20)19-21(14(12)17)11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3
InChIKey
CRLPKUSLVXOXKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
84.01
TPSA
47.36

LogP / Solubility

WLOGP
3.92
MLOGP
3.46
XLogP3
3.2
Consensus LogP
3.53
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
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

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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