N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide

C17H24IN3O — CID 17026908

IUPACN-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24IN3O/c1-10(19-16(22)15-14(18)9-21(2)20-15)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13H,3-8H2,1-2H3,(H,19,22)
InChIKeyZKBXJPJIDWOLAP-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.36
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 17026908) has the molecular formula C17H24IN3O and a molecular weight of 413.30 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID17026908
Molecular FormulaC17H24IN3O
Molecular Weight413.30 g/mol
Exact Mass413.10
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24IN3O/c1-10(19-16(22)15-14(18)9-21(2)20-15)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13H,3-8H2,1-2H3,(H,19,22)
InChIKeyZKBXJPJIDWOLAP-UHFFFAOYSA-N
XLogP3.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 17026908) is N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide is CC(NC(=O)c1nn(C)cc1I)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is ZKBXJPJIDWOLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN3O/c1-10(19-16(22)15-14(18)9-21(2)20-15)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13H,3-8H2,1-2H3,(H,19,22).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 413.30 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 17026908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).