N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide

C15H20BrN3O — CID 844286

IUPACN-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C15H20BrN3O/c1-19-7-12(16)14(18-19)15(20)17-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,17,20)
InChIKeyYEEUPRCHPAKFJO-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.74
Rot. Bonds2

About N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide

N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide (PubChem CID 844286) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide
PubChem CID844286
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C15H20BrN3O/c1-19-7-12(16)14(18-19)15(20)17-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,17,20)
InChIKeyYEEUPRCHPAKFJO-UHFFFAOYSA-N
XLogP2.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 750357
4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide
CID 903382
N-(1-adamantyl)-4-bromo-2-ethyl-N-methylpyrazole-3-carboxamide
CID 3239134
N-(1-adamantyl)-4-bromo-N,1-dimethyl-1H-pyrazole-3-carboxamide
CID 4174753
4-bromo-N-cyclooctyl-1-ethyl-1H-pyrazole-5-carboxamide
CID 831883
4-bromo-N-cyclooctyl-1-methyl-1H-pyrazole-5-carboxamide
CID 844722
4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-3-carboxamide
CID 661401
N-(2-adamantyl)-4-bromo-1-methyl-1H-pyrazole-5-carboxamide
CID 844739
N-(1-adamantyl)-4-bromo-1-methyl-1H-pyrazole-5-carboxamide
CID 4178910
N-(1-adamantyl)-4-bromo-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 3631375
N-(2-adamantyl)-4-chloro-2-methylpyrazole-3-carboxamide
CID 844616
4-bromo-1-methyl-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide
CID 17020975

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide (CID 844286) is N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1.
What is the InChIKey of N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide?
The InChIKey is YEEUPRCHPAKFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-19-7-12(16)14(18-19)15(20)17-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,17,20).
What are the key properties of N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide?
N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-bromo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 844286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).