(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone

C21H27N3O — CID 171950687

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)cn1
InChIInChI=1S/C21H27N3O/c1-2-23-15-18(13-22-23)21(25)17-11-19-9-6-10-20(12-17)24(19)14-16-7-4-3-5-8-16/h3-5,7-8,13,15,17,19-20H,2,6,9-12,14H2,1H3
InChIKeyCEFFHNOLFGKFDK-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.92
Rot. Bonds5

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone (PubChem CID 171950687) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
PubChem CID171950687
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)cn1
InChIInChI=1S/C21H27N3O/c1-2-23-15-18(13-22-23)21(25)17-11-19-9-6-10-20(12-17)24(19)14-16-7-4-3-5-8-16/h3-5,7-8,13,15,17,19-20H,2,6,9-12,14H2,1H3
InChIKeyCEFFHNOLFGKFDK-UHFFFAOYSA-N
XLogP3.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171948746
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
cyclooctyl-(1-ethylpyrazol-4-yl)methanone
CID 80602225
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[4-(1,2-oxazol-5-yl)phenyl]methanone
CID 171948521
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
CID 171937465
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone
CID 171939536

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone (CID 171950687) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)cn1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is CEFFHNOLFGKFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-23-15-18(13-22-23)21(25)17-11-19-9-6-10-20(12-17)24(19)14-16-7-4-3-5-8-16/h3-5,7-8,13,15,17,19-20H,2,6,9-12,14H2,1H3.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 337.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 171950687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).