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CAS 2133444-68-3 Pyrano[4,3-c]pyrazole-3-carboxylic acid, 1,4,6,7-tetrahydro-, methyl ester molecular structure lightbox
CAS RN: 2133444-68-3

Pyrano[4,3-c]pyrazole-3-carboxylic acid, 1,4,6,7-tetrahydro-, methyl ester

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  • Product code: starshine_CAS2133444-68-3
  • Purity/Analytical Methods: >99.0%
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2133444-68-3 / methyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate

Standard CAS: 2133444-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2133444-68-3
Multi CAS
No
Molecular Formula
C8H10N2O3
Molecular Weight
182.180000
Exact Mass
182.069142
SMILES
COC(=O)C1=NNC2=C1COCC2
InChI
InChI=1S/C8H10N2O3/c1-12-8(11)7-5-4-13-3-2-6(5)9-10-7/h2-4H2,1H3,(H,9,10)
InChIKey
ZWJXUKXNOYFBSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
43.29
TPSA
64.21

LogP / Solubility

WLOGP
0.27
MLOGP
0.23
XLogP3
0.1
Consensus LogP
0.2
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

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

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