2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C19H23N5O2 — CID 72935162

IUPAC2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCc1cnn(CC(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)c1
InChIInChI=1S/C19H23N5O2/c1-14-8-21-23(9-14)13-18(25)24-11-15-2-3-17(24)12-22(10-15)19(26)16-4-6-20-7-5-16/h4-9,15,17H,2-3,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyVASLBQYBMSRLQX-DOTOQJQBSA-N
MW353.43 g/mol
LogP1.35
Rot. Bonds3

About 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 72935162) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID72935162
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCc1cnn(CC(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)c1
InChIInChI=1S/C19H23N5O2/c1-14-8-21-23(9-14)13-18(25)24-11-15-2-3-17(24)12-22(10-15)19(26)16-4-6-20-7-5-16/h4-9,15,17H,2-3,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyVASLBQYBMSRLQX-DOTOQJQBSA-N
XLogP1.35
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129629
1-[2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 72881920
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
2-[2-methoxyethyl(methyl)amino]-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 155561635
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
6-methyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72873074
1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72933484
[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72908143
1-(3-hydroxyazetidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 156799354
3-(3,5-dimethylpyrazolidin-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133134138
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 72935162) is 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is Cc1cnn(CC(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is VASLBQYBMSRLQX-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-14-8-21-23(9-14)13-18(25)24-11-15-2-3-17(24)12-22(10-15)19(26)16-4-6-20-7-5-16/h4-9,15,17H,2-3,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 353.43 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 72935162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).