[1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate

C23H36N4O3 — CID 118234850

IUPAC[1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate
SMILESCC(C)(C)n1ncc(OC(=O)NC2C3CC4CC(C3)CC2C4)c1N1CCC(O)CC1
InChIInChI=1S/C23H36N4O3/c1-23(2,3)27-21(26-6-4-18(28)5-7-26)19(13-24-27)30-22(29)25-20-16-9-14-8-15(11-16)12-17(20)10-14/h13-18,20,28H,4-12H2,1-3H3,(H,25,29)
InChIKeyKXADOWSKYFYIPX-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.51
Rot. Bonds3

About [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate

[1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate (PubChem CID 118234850) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate.

Molecular Properties

Compound Name[1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate
PubChem CID118234850
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name[1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate
SMILESCC(C)(C)n1ncc(OC(=O)NC2C3CC4CC(C3)CC2C4)c1N1CCC(O)CC1
InChIInChI=1S/C23H36N4O3/c1-23(2,3)27-21(26-6-4-18(28)5-7-26)19(13-24-27)30-22(29)25-20-16-9-14-8-15(11-16)12-17(20)10-14/h13-18,20,28H,4-12H2,1-3H3,(H,25,29)
InChIKeyKXADOWSKYFYIPX-UHFFFAOYSA-N
XLogP3.51
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
The IUPAC name of [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate (CID 118234850) is [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate.
What is the SMILES notation for [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
The canonical SMILES for [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate is CC(C)(C)n1ncc(OC(=O)NC2C3CC4CC(C3)CC2C4)c1N1CCC(O)CC1.
What is the InChIKey of [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
The InChIKey is KXADOWSKYFYIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-23(2,3)27-21(26-6-4-18(28)5-7-26)19(13-24-27)30-22(29)25-20-16-9-14-8-15(11-16)12-17(20)10-14/h13-18,20,28H,4-12H2,1-3H3,(H,25,29).
What are the key properties of [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
[1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate has a molecular weight of 416.57 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate is sourced from PubChem (CID 118234850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).