1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H25F4N3O — CID 58972818

IUPAC1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H25F4N3O/c1-17(2,3)26-15(19(21,22)23)13(9-24-26)16(27)25-14-11-4-10-5-12(14)8-18(20,6-10)7-11/h9-12,14H,4-8H2,1-3H3,(H,25,27)
InChIKeyDWFNBHVVTSEPPC-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.30
Rot. Bonds2

About 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 58972818) has the molecular formula C19H25F4N3O and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID58972818
Molecular FormulaC19H25F4N3O
Molecular Weight387.42 g/mol
Exact Mass387.19
IUPAC Name1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H25F4N3O/c1-17(2,3)26-15(19(21,22)23)13(9-24-26)16(27)25-14-11-4-10-5-12(14)8-18(20,6-10)7-11/h9-12,14H,4-8H2,1-3H3,(H,25,27)
InChIKeyDWFNBHVVTSEPPC-UHFFFAOYSA-N
XLogP4.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 58972818) is 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(C)n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DWFNBHVVTSEPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N3O/c1-17(2,3)26-15(19(21,22)23)13(9-24-26)16(27)25-14-11-4-10-5-12(14)8-18(20,6-10)7-11/h9-12,14H,4-8H2,1-3H3,(H,25,27).
What are the key properties of 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58972818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).