2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide

C20H31N3O — CID 4075995

IUPAC2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCCn1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C20H31N3O/c1-4-23-13-18(14(2)21-23)12-22(3)19(24)11-20-8-15-5-16(9-20)7-17(6-15)10-20/h13,15-17H,4-12H2,1-3H3
InChIKeyKQQCSYJXVLHZLF-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.78
Rot. Bonds5

About 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide

2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 4075995) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID4075995
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCCn1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C20H31N3O/c1-4-23-13-18(14(2)21-23)12-22(3)19(24)11-20-8-15-5-16(9-20)7-17(6-15)10-20/h13,15-17H,4-12H2,1-3H3
InChIKeyKQQCSYJXVLHZLF-UHFFFAOYSA-N
XLogP3.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide (CID 4075995) is 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide is CCn1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)c(C)n1.
What is the InChIKey of 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is KQQCSYJXVLHZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-4-23-13-18(14(2)21-23)12-22(3)19(24)11-20-8-15-5-16(9-20)7-17(6-15)10-20/h13,15-17H,4-12H2,1-3H3.
What are the key properties of 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide?
2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 329.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 4075995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).