1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide

C15H18F3N3O3S — CID 122628432

IUPAC1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C15H18F3N3O3S/c16-15(17,18)25(23,24)20-13(22)12-1-2-21(19-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,20,22)
InChIKeyDZAAZCIKCDSPAL-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.39
Rot. Bonds3

About 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide

1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide (PubChem CID 122628432) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide
PubChem CID122628432
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C15H18F3N3O3S/c16-15(17,18)25(23,24)20-13(22)12-1-2-21(19-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,20,22)
InChIKeyDZAAZCIKCDSPAL-UHFFFAOYSA-N
XLogP2.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide (CID 122628432) is 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide is O=C(NS(=O)(=O)C(F)(F)F)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide?
The InChIKey is DZAAZCIKCDSPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c16-15(17,18)25(23,24)20-13(22)12-1-2-21(19-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,20,22).
What are the key properties of 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide?
1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide has a molecular weight of 377.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122628432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).