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

C17H25N3O — CID 4128801

IUPAC2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C17H25N3O/c1-20-11-15(10-19-20)9-18-16(21)8-17-5-12-2-13(6-17)4-14(3-12)7-17/h10-14H,2-9H2,1H3,(H,18,21)
InChIKeyYRECLXOVLGMPOB-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.64
Rot. Bonds4

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

2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 4128801) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID4128801
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C17H25N3O/c1-20-11-15(10-19-20)9-18-16(21)8-17-5-12-2-13(6-17)4-14(3-12)7-17/h10-14H,2-9H2,1H3,(H,18,21)
InChIKeyYRECLXOVLGMPOB-UHFFFAOYSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 4128801) is 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cn1cc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cn1.
What is the InChIKey of 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is YRECLXOVLGMPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-20-11-15(10-19-20)9-18-16(21)8-17-5-12-2-13(6-17)4-14(3-12)7-17/h10-14H,2-9H2,1H3,(H,18,21).
What are the key properties of 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 287.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 4128801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).