2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide

C19H29N3O — CID 5197739

IUPAC2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCCn1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C19H29N3O/c1-3-22-13-17(11-20-22)12-21(2)18(23)10-19-7-14-4-15(8-19)6-16(5-14)9-19/h11,13-16H,3-10,12H2,1-2H3
InChIKeyYADVBLSEJMYPSY-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.47
Rot. Bonds5

About 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide

2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 5197739) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID5197739
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCCn1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C19H29N3O/c1-3-22-13-17(11-20-22)12-21(2)18(23)10-19-7-14-4-15(8-19)6-16(5-14)9-19/h11,13-16H,3-10,12H2,1-2H3
InChIKeyYADVBLSEJMYPSY-UHFFFAOYSA-N
XLogP3.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide
CID 3424399
N-(1-adamantyl)-N,1-dimethylpyrazole-4-carboxamide
CID 4048337
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-adamantanecarboxamide
CID 3556765
2-(1-adamantyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4335808
8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70779868
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide
CID 118743154
1-(1-adamantylacetyl)-1H-pyrazole
CID 2970441
N-(1-Adamantylmethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 4769216
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanecarboxamide
CID 45804609
[3-(4-Methylpyrazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 53571090
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 95290773
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 95290775

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide (CID 5197739) is 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide is CCn1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)cn1.
What is the InChIKey of 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is YADVBLSEJMYPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-3-22-13-17(11-20-22)12-21(2)18(23)10-19-7-14-4-15(8-19)6-16(5-14)9-19/h11,13-16H,3-10,12H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide?
2-(1-adamantyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 315.46 g/mol, XLogP of 3.47, 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-ethylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 5197739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).