1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone

C21H31N3O — CID 46960202

IUPAC1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
SMILESCn1ccc(C2CCCCCN2C(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H31N3O/c1-23-8-6-18(22-23)19-5-3-2-4-7-24(19)20(25)21-12-15-9-16(13-21)11-17(10-15)14-21/h6,8,15-17,19H,2-5,7,9-14H2,1H3
InChIKeyIHSPRVZKURKHOO-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.08
Rot. Bonds2

About 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone

1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone (PubChem CID 46960202) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
PubChem CID46960202
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
SMILESCn1ccc(C2CCCCCN2C(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H31N3O/c1-23-8-6-18(22-23)19-5-3-2-4-7-24(19)20(25)21-12-15-9-16(13-21)11-17(10-15)14-21/h6,8,15-17,19H,2-5,7,9-14H2,1H3
InChIKeyIHSPRVZKURKHOO-UHFFFAOYSA-N
XLogP4.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantyl-[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 51588018
[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225788
1-adamantyl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51856008
imidazo[2,1-b][1,3]thiazol-6-yl-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 70754166
1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70729927
1-adamantyl-(2-methylpiperidin-1-yl)methanone
CID 2896597
1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 93100921
[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 97123063
4,6-dimethyl-3-[(2R)-2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97123718
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 46952817
(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 92567229

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone (CID 46960202) is 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone is Cn1ccc(C2CCCCCN2C(=O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
The InChIKey is IHSPRVZKURKHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-23-8-6-18(22-23)19-5-3-2-4-7-24(19)20(25)21-12-15-9-16(13-21)11-17(10-15)14-21/h6,8,15-17,19H,2-5,7,9-14H2,1H3.
What are the key properties of 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone has a molecular weight of 341.50 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 46960202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).