(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone

C21H27N3O — CID 171944096

IUPAC(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-14-20(15(2)23(3)22-14)21(25)17-11-18-9-10-19(12-17)24(18)13-16-7-5-4-6-8-16/h4-8,17-19H,9-13H2,1-3H3
InChIKeyHCPPGHZACVRTJN-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.66
Rot. Bonds4

About (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 171944096) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID171944096
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-14-20(15(2)23(3)22-14)21(25)17-11-18-9-10-19(12-17)24(18)13-16-7-5-4-6-8-16/h4-8,17-19H,9-13H2,1-3H3
InChIKeyHCPPGHZACVRTJN-UHFFFAOYSA-N
XLogP3.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone with MolForge

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Related Compounds

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950606
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
CID 171937465
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one
CID 171938309

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 171944096) is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is HCPPGHZACVRTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-14-20(15(2)23(3)22-14)21(25)17-11-18-9-10-19(12-17)24(18)13-16-7-5-4-6-8-16/h4-8,17-19H,9-13H2,1-3H3.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 337.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 171944096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).