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

C17H24BrN3O — CID 3239134

IUPACN-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24BrN3O/c1-3-21-15(14(18)10-19-21)16(22)20(2)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,3-9H2,1-2H3
InChIKeyCXOOZXUQAWNEJX-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.71
Rot. Bonds3

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

N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide (PubChem CID 3239134) has the molecular formula C17H24BrN3O and a molecular weight of 366.30 g/mol. Its IUPAC name is N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide
PubChem CID3239134
Molecular FormulaC17H24BrN3O
Molecular Weight366.30 g/mol
Exact Mass365.11
IUPAC NameN-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24BrN3O/c1-3-21-15(14(18)10-19-21)16(22)20(2)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,3-9H2,1-2H3
InChIKeyCXOOZXUQAWNEJX-UHFFFAOYSA-N
XLogP3.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide (CID 3239134) is N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide?
The InChIKey is CXOOZXUQAWNEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O/c1-3-21-15(14(18)10-19-21)16(22)20(2)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,3-9H2,1-2H3.
What are the key properties of N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide?
N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide has a molecular weight of 366.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-bromo-1-ethyl-N-methylpyrazole-5-carboxamide is sourced from PubChem (CID 3239134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).