N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide

C17H24BrN3O — CID 17020939

IUPACN-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Br
InChIInChI=1S/C17H24BrN3O/c1-10-14(18)15(21(2)20-10)16(22)19-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-9H2,1-2H3,(H,19,22)
InChIKeyYNJLVHSXSGJSTA-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.44
Rot. Bonds3

About N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide

N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 17020939) has the molecular formula C17H24BrN3O and a molecular weight of 366.30 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide
PubChem CID17020939
Molecular FormulaC17H24BrN3O
Molecular Weight366.30 g/mol
Exact Mass365.11
IUPAC NameN-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Br
InChIInChI=1S/C17H24BrN3O/c1-10-14(18)15(21(2)20-10)16(22)19-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-9H2,1-2H3,(H,19,22)
InChIKeyYNJLVHSXSGJSTA-UHFFFAOYSA-N
XLogP3.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.44
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-adamantylmethyl)-1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
CID 16046254
N-(2-adamantyl)-4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 832065
N-(2-adamantyl)-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 844562
N-(2-adamantyl)-4-bromo-1-methyl-1H-pyrazole-5-carboxamide
CID 844739
N-(1-adamantylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41331725
N-(1-Adamantylmethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4770268
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
1H-Pyrazole-5-carboxamide, 1-methyl-3-propyl-N-(1-tricyclo[3.3.1.1(3,7)]dec-1-ylethyl)-
CID 5301064
N~3~-(2-Adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768722

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide (CID 17020939) is N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Br.
What is the InChIKey of N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is YNJLVHSXSGJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O/c1-10-14(18)15(21(2)20-10)16(22)19-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-9H2,1-2H3,(H,19,22).
What are the key properties of N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide?
N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 366.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-bromo-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 17020939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).