N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C17H22F3N3O — CID 4770268

IUPACN-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C17H22F3N3O/c1-23-14(17(18,19)20)5-13(22-23)15(24)21-9-16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12H,2-4,6-9H2,1H3,(H,21,24)
InChIKeyRENFLFZKPACOPG-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.39
Rot. Bonds3

About N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4770268) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4770268
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC NameN-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C17H22F3N3O/c1-23-14(17(18,19)20)5-13(22-23)15(24)21-9-16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12H,2-4,6-9H2,1H3,(H,21,24)
InChIKeyRENFLFZKPACOPG-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4770268) is N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(F)(F)F.
What is the InChIKey of N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is RENFLFZKPACOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-23-14(17(18,19)20)5-13(22-23)15(24)21-9-16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12H,2-4,6-9H2,1H3,(H,21,24).
What are the key properties of N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4770268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).