8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

C13H19N3O — CID 106039534

IUPAC8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1c(CN2C3CCC2CC(=O)C3)cnn1C
InChIInChI=1S/C13H19N3O/c1-9-10(7-14-15(9)2)8-16-11-3-4-12(16)6-13(17)5-11/h7,11-12H,3-6,8H2,1-2H3
InChIKeyLHVNZTYEHIEFEA-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.42
Rot. Bonds2

About 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 106039534) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID106039534
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1c(CN2C3CCC2CC(=O)C3)cnn1C
InChIInChI=1S/C13H19N3O/c1-9-10(7-14-15(9)2)8-16-11-3-4-12(16)6-13(17)5-11/h7,11-12H,3-6,8H2,1-2H3
InChIKeyLHVNZTYEHIEFEA-UHFFFAOYSA-N
XLogP1.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 79238255
(5R)-5-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-one
CID 124575807
8-[(5-methylpyrazin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62845773
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106033262
8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 82874575
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714487
5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 19576989
8-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 63284710
(4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-2-one
CID 97281019
(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 133128366
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethylpiperidin-4-amine
CID 81457852
1-cyclopropyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-amine
CID 79578467

Frequently Asked Questions

What is the IUPAC name of 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (CID 106039534) is 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is Cc1c(CN2C3CCC2CC(=O)C3)cnn1C.
What is the InChIKey of 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is LHVNZTYEHIEFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-10(7-14-15(9)2)8-16-11-3-4-12(16)6-13(17)5-11/h7,11-12H,3-6,8H2,1-2H3.
What are the key properties of 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 233.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 106039534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).