N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide

C15H20BrN3O — CID 4178910

IUPACN-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20BrN3O/c1-19-13(12(16)8-17-19)14(20)18-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,20)
InChIKeyDXSKZMWUXZJEKY-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.88
Rot. Bonds2

About N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide

N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide (PubChem CID 4178910) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide
PubChem CID4178910
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20BrN3O/c1-19-13(12(16)8-17-19)14(20)18-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,20)
InChIKeyDXSKZMWUXZJEKY-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide (CID 4178910) is N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The InChIKey is DXSKZMWUXZJEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-19-13(12(16)8-17-19)14(20)18-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,20).
What are the key properties of N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide?
N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-bromo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 4178910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).