N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide

C17H24IN3O — CID 5306183

IUPACN-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide
SMILESO=C(Cn1cc(I)cn1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24IN3O/c18-15-9-20-21(10-15)11-16(22)19-2-1-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,19,22)
InChIKeyUWLZYVDHYBASSC-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.21
Rot. Bonds5

About N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide

N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide (PubChem CID 5306183) has the molecular formula C17H24IN3O and a molecular weight of 413.30 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide
PubChem CID5306183
Molecular FormulaC17H24IN3O
Molecular Weight413.30 g/mol
Exact Mass413.10
IUPAC NameN-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide
SMILESO=C(Cn1cc(I)cn1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24IN3O/c18-15-9-20-21(10-15)11-16(22)19-2-1-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,19,22)
InChIKeyUWLZYVDHYBASSC-UHFFFAOYSA-N
XLogP3.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.21
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-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide (CID 5306183) is N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide is O=C(Cn1cc(I)cn1)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide?
The InChIKey is UWLZYVDHYBASSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN3O/c18-15-9-20-21(10-15)11-16(22)19-2-1-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,19,22).
What are the key properties of N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide?
N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide has a molecular weight of 413.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-2-(4-iodopyrazol-1-yl)acetamide is sourced from PubChem (CID 5306183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).