N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H22F3N3O — CID 5103402

IUPACN-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F3N3O/c1-22(15(24)13-6-14(17(18,19)20)21-23(13)2)16-7-10-3-11(8-16)5-12(4-10)9-16/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyAVFVVVHMOZRQHR-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.48
Rot. Bonds2

About N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 5103402) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID5103402
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC NameN-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F3N3O/c1-22(15(24)13-6-14(17(18,19)20)21-23(13)2)16-7-10-3-11(8-16)5-12(4-10)9-16/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyAVFVVVHMOZRQHR-UHFFFAOYSA-N
XLogP3.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 5103402) is N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C(=O)c1cc(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is AVFVVVHMOZRQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-22(15(24)13-6-14(17(18,19)20)21-23(13)2)16-7-10-3-11(8-16)5-12(4-10)9-16/h6,10-12H,3-5,7-9H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 5103402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).