CAS RN: 1439824-04-0
Tert-butyl 3-((di-tert-butoxycarbonyl)aMino)-5-(1-hydroxyethyl)-1H-pyrazole-1-carboxylate
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1439824-04-0
- Purity/Analytical Methods: >99.0%
1439824-04-0 / tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1-hydroxyethyl)pyrazole-1-carboxylate
Basic Information
CAS
1439824-04-0
Multi CAS
No
Molecular Formula
C20H33N3O7
Molecular Weight
427.500000
Exact Mass
427.231850
SMILES
CC(C1=CC(=NN1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C20H33N3O7/c1-12(24)13-11-14(21-23(13)17(27)30-20(8,9)10)22(15(25)28-18(2,3)4)16(26)29-19(5,6)7/h11-12,24H,1-10H3
InChIKey
GZCNNOZZDUPMKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
1
Molar refractivity
109.44
TPSA
120.19
LogP / Solubility
WLOGP
4.4
MLOGP
3.9
XLogP3
3.3
Consensus LogP
3.87
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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