N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H24F3N3O3 — CID 58972826

IUPACN-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C18H24F3N3O3/c1-27-3-2-24-15(18(19,20)21)13(9-22-24)16(25)23-14-11-4-10-5-12(14)8-17(26,6-10)7-11/h9-12,14,26H,2-8H2,1H3,(H,23,25)
InChIKeyAOIHETYIHCOTND-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.22
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 58972826) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID58972826
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C18H24F3N3O3/c1-27-3-2-24-15(18(19,20)21)13(9-22-24)16(25)23-14-11-4-10-5-12(14)8-17(26,6-10)7-11/h9-12,14,26H,2-8H2,1H3,(H,23,25)
InChIKeyAOIHETYIHCOTND-UHFFFAOYSA-N
XLogP2.22
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 58972826) is N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is AOIHETYIHCOTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-27-3-2-24-15(18(19,20)21)13(9-22-24)16(25)23-14-11-4-10-5-12(14)8-17(26,6-10)7-11/h9-12,14,26H,2-8H2,1H3,(H,23,25).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58972826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).