N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H27BrF3N3O — CID 4772441

IUPACN-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCC(NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27BrF3N3O/c1-3-4-14(19-8-11-5-12(9-19)7-13(6-11)10-19)25-18(28)16-15(21)17(20(22,23)24)26-27(16)2/h11-14H,3-10H2,1-2H3,(H,25,28)
InChIKeyWRZKXKGENKVBMM-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.32
Rot. Bonds5

About N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4772441) has the molecular formula C20H27BrF3N3O and a molecular weight of 462.35 g/mol. Its IUPAC name is N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4772441
Molecular FormulaC20H27BrF3N3O
Molecular Weight462.35 g/mol
Exact Mass461.13
IUPAC NameN-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCC(NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27BrF3N3O/c1-3-4-14(19-8-11-5-12(9-19)7-13(6-11)10-19)25-18(28)16-15(21)17(20(22,23)24)26-27(16)2/h11-14H,3-10H2,1-2H3,(H,25,28)
InChIKeyWRZKXKGENKVBMM-UHFFFAOYSA-N
XLogP5.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-bromo-N,1,5-trimethylpyrazole-3-carboxamide
CID 3452136
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3123027
N-(1-Adamantylmethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4770268
4-bromo-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4770714
N-(1-Adamantylmethyl)-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 17020537
N-(1-adamantyl)-4-bromo-N,2,5-trimethylpyrazole-3-carboxamide
CID 3329832
N-(1-adamantylmethyl)-4-bromo-2-methylpyrazole-3-carboxamide
CID 4917128
N-(1-adamantylmethyl)-4-bromo-2,5-dimethylpyrazole-3-carboxamide
CID 17020939
N~3~-(2-Adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768722
N-(1-Adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4769518
N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769522
N-(1-adamantylmethyl)-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4770227

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4772441) is N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCC(NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WRZKXKGENKVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrF3N3O/c1-3-4-14(19-8-11-5-12(9-19)7-13(6-11)10-19)25-18(28)16-15(21)17(20(22,23)24)26-27(16)2/h11-14H,3-10H2,1-2H3,(H,25,28).
What are the key properties of N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 462.35 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4772441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).