N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C17H21BrF3N3O — CID 3123027

IUPACN-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrF3N3O/c1-9-14(18)15(17(19,20)21)23-24(9)8-13(25)22-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-8H2,1H3,(H,22,25)
InChIKeyJBZDIEAHQGNYGT-UHFFFAOYSA-N
MW420.27 g/mol
LogP4.06
Rot. Bonds3

About N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 3123027) has the molecular formula C17H21BrF3N3O and a molecular weight of 420.27 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID3123027
Molecular FormulaC17H21BrF3N3O
Molecular Weight420.27 g/mol
Exact Mass419.08
IUPAC NameN-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrF3N3O/c1-9-14(18)15(17(19,20)21)23-24(9)8-13(25)22-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-8H2,1H3,(H,22,25)
InChIKeyJBZDIEAHQGNYGT-UHFFFAOYSA-N
XLogP4.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3533684
N-(1-Adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-YL]acetamide
CID 4771817
N~3~-(2-Adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768722
N-(1-Adamantyl)-2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetamide
CID 4769125
N-(1-Adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4769518
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4770705
N-[1-(1-Adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4772441
N-[1-(1-Adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-YL]acetamide
CID 4773020
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide
CID 4774657
N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4867871
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanamide
CID 17020403
N-1-adamantyl-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 17020419

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 3123027) is N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is JBZDIEAHQGNYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3N3O/c1-9-14(18)15(17(19,20)21)23-24(9)8-13(25)22-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-8H2,1H3,(H,22,25).
What are the key properties of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 420.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 3123027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).