2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

C18H26ClN3O — CID 19330217

IUPAC2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCCn1cc(Cl)cn1
InChIInChI=1S/C18H26ClN3O/c19-16-11-21-22(12-16)3-1-2-20-17(23)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h11-15H,1-10H2,(H,20,23)
InChIKeyPAAINCPEMIHYJE-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.65
Rot. Bonds6

About 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (PubChem CID 19330217) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
PubChem CID19330217
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCCn1cc(Cl)cn1
InChIInChI=1S/C18H26ClN3O/c19-16-11-21-22(12-16)3-1-2-20-17(23)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h11-15H,1-10H2,(H,20,23)
InChIKeyPAAINCPEMIHYJE-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19325691
N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropanecarboxamide
CID 19330222
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283437
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 40761680
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(dimethylcarbamoylamino)acetamide
CID 118772227
2-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283543
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
N-butyl-3-(4-chloropyrazol-1-yl)propanamide
CID 19539689
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459
2-(1-adamantyl)-N-(4-iodobutyl)acetamide
CID 106846218

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (CID 19330217) is 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCCCn1cc(Cl)cn1.
What is the InChIKey of 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The InChIKey is PAAINCPEMIHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c19-16-11-21-22(12-16)3-1-2-20-17(23)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h11-15H,1-10H2,(H,20,23).
What are the key properties of 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide has a molecular weight of 335.88 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19330217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).