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

C19H29N3O — CID 4772562

IUPAC2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1cnn(CCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H29N3O/c1-14-12-21-22(13-14)4-2-3-20-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h12-13,15-17H,2-11H2,1H3,(H,20,23)
InChIKeyXCHKMQIJFRDXND-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.30
Rot. Bonds6

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

2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide (PubChem CID 4772562) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
PubChem CID4772562
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1cnn(CCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H29N3O/c1-14-12-21-22(13-14)4-2-3-20-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h12-13,15-17H,2-11H2,1H3,(H,20,23)
InChIKeyXCHKMQIJFRDXND-UHFFFAOYSA-N
XLogP3.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide (CID 4772562) is 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide is Cc1cnn(CCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
The InChIKey is XCHKMQIJFRDXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-14-12-21-22(13-14)4-2-3-20-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h12-13,15-17H,2-11H2,1H3,(H,20,23).
What are the key properties of 2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
2-(1-adamantyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide has a molecular weight of 315.46 g/mol, XLogP of 3.30, 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-methylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 4772562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).