1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H26F3N3O2 — CID 25013377

IUPAC1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)25-15(19(20,21)22)13(9-23-25)16(26)24-14-11-4-10-5-12(14)8-18(27,6-10)7-11/h9-12,14,27H,4-8H2,1-3H3,(H,24,26)/t10?,11-,12+,14?,18?
InChIKeyAWDRDIZACXEMRA-NASLUBHHSA-N
MW385.43 g/mol
LogP3.33
Rot. Bonds2

About 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25013377) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID25013377
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)25-15(19(20,21)22)13(9-23-25)16(26)24-14-11-4-10-5-12(14)8-18(27,6-10)7-11/h9-12,14,27H,4-8H2,1-3H3,(H,24,26)/t10?,11-,12+,14?,18?
InChIKeyAWDRDIZACXEMRA-NASLUBHHSA-N
XLogP3.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 25013377) is 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(C)n1ncc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is AWDRDIZACXEMRA-NASLUBHHSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-17(2,3)25-15(19(20,21)22)13(9-23-25)16(26)24-14-11-4-10-5-12(14)8-18(27,6-10)7-11/h9-12,14,27H,4-8H2,1-3H3,(H,24,26)/t10?,11-,12+,14?,18?.
What are the key properties of 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25013377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).